2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide

C18H20ClN7O — CID 166650111

IUPAC2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide
SMILESC=N/N=C(\C=C/C)NC(=O)c1cc(Nc2nc(C)cc(NC)n2)ccc1Cl
InChIInChI=1S/C18H20ClN7O/c1-5-6-15(26-21-4)24-17(27)13-10-12(7-8-14(13)19)23-18-22-11(2)9-16(20-3)25-18/h5-10H,4H2,1-3H3,(H,24,26,27)(H2,20,22,23,25)/b6-5-
InChIKeyQSSLVKMJSOHKFX-WAYWQWQTSA-N
MW385.86 g/mol
LogP3.54
Rot. Bonds6

About 2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide

2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide (PubChem CID 166650111) has the molecular formula C18H20ClN7O and a molecular weight of 385.86 g/mol. Its IUPAC name is 2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide
PubChem CID166650111
Molecular FormulaC18H20ClN7O
Molecular Weight385.86 g/mol
Exact Mass385.14
IUPAC Name2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide
SMILESC=N/N=C(\C=C/C)NC(=O)c1cc(Nc2nc(C)cc(NC)n2)ccc1Cl
InChIInChI=1S/C18H20ClN7O/c1-5-6-15(26-21-4)24-17(27)13-10-12(7-8-14(13)19)23-18-22-11(2)9-16(20-3)25-18/h5-10H,4H2,1-3H3,(H,24,26,27)(H2,20,22,23,25)/b6-5-
InChIKeyQSSLVKMJSOHKFX-WAYWQWQTSA-N
XLogP3.54
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(methylamino)ethyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide
CID 146397871
2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-pyridin-2-ylbenzamide
CID 157301562
2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 146338599
1-[2-chloro-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-4-pyrrolidin-1-ylbutan-1-one
CID 158680843
2-N-(4-chloro-3-pyrazol-1-ylphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 153405928
2,4-dichloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090464
4-N-(3,4-dichlorophenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930759
2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115972944
2-N-(3,4-dichlorophenyl)-4-N-(2,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932110
2-(3,4-dichloroanilino)-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 109320398
N-(3,4-dichlorophenyl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80926388
N-[3-[[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929812

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide (CID 166650111) is 2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide is C=N/N=C(\C=C/C)NC(=O)c1cc(Nc2nc(C)cc(NC)n2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is QSSLVKMJSOHKFX-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H20ClN7O/c1-5-6-15(26-21-4)24-17(27)13-10-12(7-8-14(13)19)23-18-22-11(2)9-16(20-3)25-18/h5-10H,4H2,1-3H3,(H,24,26,27)(H2,20,22,23,25)/b6-5-.
What are the key properties of 2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide?
2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 385.86 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 166650111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).