N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C17H18ClN5O2 — CID 47047164

IUPACN-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCc1cc(C(N)=O)ccc1NC(=O)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C17H18ClN5O2/c1-10-8-11(15(19)24)4-5-13(10)21-16(25)14-12(18)9-20-17(22-14)23-6-2-3-7-23/h4-5,8-9H,2-3,6-7H2,1H3,(H2,19,24)(H,21,25)
InChIKeyOALAXHQEIANNGT-UHFFFAOYSA-N
MW359.82 g/mol
LogP2.39
Rot. Bonds4

About N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 47047164) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID47047164
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC NameN-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCc1cc(C(N)=O)ccc1NC(=O)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C17H18ClN5O2/c1-10-8-11(15(19)24)4-5-13(10)21-16(25)14-12(18)9-20-17(22-14)23-6-2-3-7-23/h4-5,8-9H,2-3,6-7H2,1H3,(H2,19,24)(H,21,25)
InChIKeyOALAXHQEIANNGT-UHFFFAOYSA-N
XLogP2.39
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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5-chloro-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
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N-(4-chloro-2-methylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
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2-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334377
5-chloro-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 47047164) is N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is Cc1cc(C(N)=O)ccc1NC(=O)c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is OALAXHQEIANNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-10-8-11(15(19)24)4-5-13(10)21-16(25)14-12(18)9-20-17(22-14)23-6-2-3-7-23/h4-5,8-9H,2-3,6-7H2,1H3,(H2,19,24)(H,21,25).
What are the key properties of N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 359.82 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 47047164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).