4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide

C24H25N5O2 — CID 135515813

IUPAC4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide
SMILESCc1ccc(C(=O)N/C(=N\c2nc3c(c(=O)[nH]2)CCCC3)Nc2cccc(C)c2)cc1
InChIInChI=1S/C24H25N5O2/c1-15-10-12-17(13-11-15)21(30)27-23(25-18-7-5-6-16(2)14-18)29-24-26-20-9-4-3-8-19(20)22(31)28-24/h5-7,10-14H,3-4,8-9H2,1-2H3,(H3,25,26,27,28,29,30,31)
InChIKeyRFHIKBHCAYJFLY-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.80
Rot. Bonds3

About 4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide

4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide (PubChem CID 135515813) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide
PubChem CID135515813
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide
SMILESCc1ccc(C(=O)N/C(=N\c2nc3c(c(=O)[nH]2)CCCC3)Nc2cccc(C)c2)cc1
InChIInChI=1S/C24H25N5O2/c1-15-10-12-17(13-11-15)21(30)27-23(25-18-7-5-6-16(2)14-18)29-24-26-20-9-4-3-8-19(20)22(31)28-24/h5-7,10-14H,3-4,8-9H2,1-2H3,(H3,25,26,27,28,29,30,31)
InChIKeyRFHIKBHCAYJFLY-UHFFFAOYSA-N
XLogP3.80
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[amino-(3-methylanilino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium
CID 135441043
1-(4-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135883195
4-ethyl-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089828
N-(3-methylphenyl)-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 46295691
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
2-(2-hydroxy-5-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611958
N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 94089806
1-(3-chloro-2-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 136824261
1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine
CID 135463217
N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135680917
4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605997
2-(2-methyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(3-methylphenyl)acetamide
CID 7748031

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide?
The IUPAC name of 4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide (CID 135515813) is 4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide?
The canonical SMILES for 4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide is Cc1ccc(C(=O)N/C(=N\c2nc3c(c(=O)[nH]2)CCCC3)Nc2cccc(C)c2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide?
The InChIKey is RFHIKBHCAYJFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-15-10-12-17(13-11-15)21(30)27-23(25-18-7-5-6-16(2)14-18)29-24-26-20-9-4-3-8-19(20)22(31)28-24/h5-7,10-14H,3-4,8-9H2,1-2H3,(H3,25,26,27,28,29,30,31).
What are the key properties of 4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide?
4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide has a molecular weight of 415.50 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide is sourced from PubChem (CID 135515813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).