4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine

C20H18ClN7O — CID 73407059

IUPAC4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
SMILESCON=Cc1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(Cl)c2)c1
InChIInChI=1S/C20H18ClN7O/c1-29-26-10-17-19(22)23-12-24-20(17)27-16-5-6-18-14(8-16)9-25-28(18)11-13-3-2-4-15(21)7-13/h2-10,12H,11H2,1H3,(H3,22,23,24,27)
InChIKeyHVLLPZIYFHPUMI-UHFFFAOYSA-N
MW407.87 g/mol
LogP3.83
Rot. Bonds6

About 4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine

4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine (PubChem CID 73407059) has the molecular formula C20H18ClN7O and a molecular weight of 407.87 g/mol. Its IUPAC name is 4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
PubChem CID73407059
Molecular FormulaC20H18ClN7O
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Name4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
SMILESCON=Cc1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(Cl)c2)c1
InChIInChI=1S/C20H18ClN7O/c1-29-26-10-17-19(22)23-12-24-20(17)27-16-5-6-18-14(8-16)9-25-28(18)11-13-3-2-4-15(21)7-13/h2-10,12H,11H2,1H3,(H3,22,23,24,27)
InChIKeyHVLLPZIYFHPUMI-UHFFFAOYSA-N
XLogP3.83
TPSA103.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-ethoxyiminomethyl]-4-N-[1-[(4-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methoxyethoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 172918873
(NZ)-N-[[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylidene]hydroxylamine
CID 59011847
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine
CID 66920497
4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine
CID 172923589
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
CID 73406992
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
4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 59011917
ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate
CID 141400528
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid
CID 141400540
ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 141400601

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine (CID 73407059) is 4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine is CON=Cc1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(Cl)c2)c1.
What is the InChIKey of 4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine?
The InChIKey is HVLLPZIYFHPUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O/c1-29-26-10-17-19(22)23-12-24-20(17)27-16-5-6-18-14(8-16)9-25-28(18)11-13-3-2-4-15(21)7-13/h2-10,12H,11H2,1H3,(H3,22,23,24,27).
What are the key properties of 4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine?
4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine has a molecular weight of 407.87 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 73407059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).