N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine

C26H29ClFN5O3 — CID 53322690

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=N/OCCCN1CCOCC1
InChIInChI=1S/C26H29ClFN5O3/c1-19-23(16-31-36-11-3-8-33-9-12-34-13-10-33)26(30-18-29-19)32-22-6-7-25(24(27)15-22)35-17-20-4-2-5-21(28)14-20/h2,4-7,14-16,18H,3,8-13,17H2,1H3,(H,29,30,32)/b31-16+
InChIKeyPUPXFZQHXRUOTN-WCMJOSRZSA-N
MW514.00 g/mol
LogP4.97
Rot. Bonds11

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine (PubChem CID 53322690) has the molecular formula C26H29ClFN5O3 and a molecular weight of 514.00 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine
PubChem CID53322690
Molecular FormulaC26H29ClFN5O3
Molecular Weight514.00 g/mol
Exact Mass513.19
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=N/OCCCN1CCOCC1
InChIInChI=1S/C26H29ClFN5O3/c1-19-23(16-31-36-11-3-8-33-9-12-34-13-10-33)26(30-18-29-19)32-22-6-7-25(24(27)15-22)35-17-20-4-2-5-21(28)14-20/h2,4-7,14-16,18H,3,8-13,17H2,1H3,(H,29,30,32)/b31-16+
InChIKeyPUPXFZQHXRUOTN-WCMJOSRZSA-N
XLogP4.97
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine
CID 73407115
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 24737854
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-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
(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 51346888
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine
CID 51346889
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 162624249
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
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine
CID 141179850
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
CID 24786206
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127034784
ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate
CID 143305255

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine (CID 53322690) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine is Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=N/OCCCN1CCOCC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine?
The InChIKey is PUPXFZQHXRUOTN-WCMJOSRZSA-N. The full InChI is InChI=1S/C26H29ClFN5O3/c1-19-23(16-31-36-11-3-8-33-9-12-34-13-10-33)26(30-18-29-19)32-22-6-7-25(24(27)15-22)35-17-20-4-2-5-21(28)14-20/h2,4-7,14-16,18H,3,8-13,17H2,1H3,(H,29,30,32)/b31-16+.
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine has a molecular weight of 514.00 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine is sourced from PubChem (CID 53322690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).