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

C21H22ClN5O2 — CID 170555933

IUPACN-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C21H22ClN5O2/c1-14-6-7-16(22)18(12-14)24-21(29)27-10-8-26(9-11-27)13-19-23-17-5-3-2-4-15(17)20(28)25-19/h2-7,12H,8-11,13H2,1H3,(H,24,29)(H,23,25,28)
InChIKeyRTPCZJJFUKQLBT-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.23
Rot. Bonds3

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

N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 170555933) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
PubChem CID170555933
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C21H22ClN5O2/c1-14-6-7-16(22)18(12-14)24-21(29)27-10-8-26(9-11-27)13-19-23-17-5-3-2-4-15(17)20(28)25-19/h2-7,12H,8-11,13H2,1H3,(H,24,29)(H,23,25,28)
InChIKeyRTPCZJJFUKQLBT-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide (CID 170555933) is N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide is Cc1ccc(Cl)c(NC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c1.
What is the InChIKey of N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is RTPCZJJFUKQLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-14-6-7-16(22)18(12-14)24-21(29)27-10-8-26(9-11-27)13-19-23-17-5-3-2-4-15(17)20(28)25-19/h2-7,12H,8-11,13H2,1H3,(H,24,29)(H,23,25,28).
What are the key properties of N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 170555933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).