N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide

C21H22ClN5O2 — CID 170555977

IUPACN-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CCCN(Cc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C21H22ClN5O2/c1-14-7-8-15(22)11-18(14)24-21(29)27-10-4-9-26(13-27)12-19-23-17-6-3-2-5-16(17)20(28)25-19/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,24,29)(H,23,25,28)
InChIKeyRPDSUADUMDZBQP-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.58
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide

N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide (PubChem CID 170555977) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide
PubChem CID170555977
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CCCN(Cc2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C21H22ClN5O2/c1-14-7-8-15(22)11-18(14)24-21(29)27-10-4-9-26(13-27)12-19-23-17-6-3-2-5-16(17)20(28)25-19/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,24,29)(H,23,25,28)
InChIKeyRPDSUADUMDZBQP-UHFFFAOYSA-N
XLogP3.58
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide with MolForge

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555943
(1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 175971262
N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555933
N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555974
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555945
N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 166324593
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135775925
2-[[4-(6-ethyl-5-methyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135963619
N-(2-methylcyclohexyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 137278385

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide (CID 170555977) is N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1CCCN(Cc2nc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide?
The InChIKey is RPDSUADUMDZBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-14-7-8-15(22)11-18(14)24-21(29)27-10-4-9-26(13-27)12-19-23-17-6-3-2-5-16(17)20(28)25-19/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,24,29)(H,23,25,28).
What are the key properties of N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide?
N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 170555977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).