4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride

C50H67Cl5N12O7 — CID 172964965

IUPAC4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride
SMILESC.C.Cl.Cl.Cl.NOCCN1CCOCC1.Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1/C=N/OCCN1CCOCC1.Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C=O
InChIInChI=1S/C24H27ClN6O3.C18H15ClN4O2.C6H14N2O2.2CH4.3ClH/c25-21-14-19(6-7-22(21)33-16-18-4-2-1-3-5-18)30-24-20(23(26)27-17-28-24)15-29-34-13-10-31-8-11-32-12-9-31;19-15-8-13(23-18-14(9-24)17(20)21-11-22-18)6-7-16(15)25-10-12-4-2-1-3-5-12;7-10-6-3-8-1-4-9-5-2-8;;;;;/h1-7,14-15,17H,8-13,16H2,(H3,26,27,28,30);1-9,11H,10H2,(H3,20,21,22,23);1-7H2;2*1H4;3*1H/b29-15+;;;;;;;
InChIKeySXESSTHYXPLUQL-XFWXDSESSA-N
MW1125.43 g/mol
LogP9.31
Rot. Bonds19

About 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride

4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride (PubChem CID 172964965) has the molecular formula C50H67Cl5N12O7 and a molecular weight of 1125.43 g/mol. Its IUPAC name is 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride.

Molecular Properties

Compound Name4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride
PubChem CID172964965
Molecular FormulaC50H67Cl5N12O7
Molecular Weight1125.43 g/mol
Exact Mass1122.37
IUPAC Name4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride
SMILESC.C.Cl.Cl.Cl.NOCCN1CCOCC1.Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1/C=N/OCCN1CCOCC1.Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C=O
InChIInChI=1S/C24H27ClN6O3.C18H15ClN4O2.C6H14N2O2.2CH4.3ClH/c25-21-14-19(6-7-22(21)33-16-18-4-2-1-3-5-18)30-24-20(23(26)27-17-28-24)15-29-34-13-10-31-8-11-32-12-9-31;19-15-8-13(23-18-14(9-24)17(20)21-11-22-18)6-7-16(15)25-10-12-4-2-1-3-5-12;7-10-6-3-8-1-4-9-5-2-8;;;;;/h1-7,14-15,17H,8-13,16H2,(H3,26,27,28,30);1-9,11H,10H2,(H3,20,21,22,23);1-7H2;2*1H4;3*1H/b29-15+;;;;;;;
InChIKeySXESSTHYXPLUQL-XFWXDSESSA-N
XLogP9.31
TPSA244.97 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.43
LogP ≤ 59.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride
CID 172953233
4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine
CID 73407115
4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 25271515
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine
CID 53322690
4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide
CID 44562431
2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine
CID 172919580
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17159776
methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate
CID 25242463
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 17159849
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 24737854
1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one
CID 91284027
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 162624249

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride?
The IUPAC name of 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride (CID 172964965) is 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride.
What is the SMILES notation for 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride?
The canonical SMILES for 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride is C.C.Cl.Cl.Cl.NOCCN1CCOCC1.Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1/C=N/OCCN1CCOCC1.Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C=O.
What is the InChIKey of 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride?
The InChIKey is SXESSTHYXPLUQL-XFWXDSESSA-N. The full InChI is InChI=1S/C24H27ClN6O3.C18H15ClN4O2.C6H14N2O2.2CH4.3ClH/c25-21-14-19(6-7-22(21)33-16-18-4-2-1-3-5-18)30-24-20(23(26)27-17-28-24)15-29-34-13-10-31-8-11-32-12-9-31;19-15-8-13(23-18-14(9-24)17(20)21-11-22-18)6-7-16(15)25-10-12-4-2-1-3-5-12;7-10-6-3-8-1-4-9-5-2-8;;;;;/h1-7,14-15,17H,8-13,16H2,(H3,26,27,28,30);1-9,11H,10H2,(H3,20,21,22,23);1-7H2;2*1H4;3*1H/b29-15+;;;;;;;.
What are the key properties of 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride?
4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride has a molecular weight of 1125.43 g/mol, XLogP of 9.31, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carbaldehyde;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidine-4,6-diamine;methane;O-(2-morpholin-4-ylethyl)hydroxylamine;trihydrochloride is sourced from PubChem (CID 172964965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).