N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide

C16H17ClN4O2 — CID 91628604

IUPACN-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1Cl
InChIInChI=1S/C16H17ClN4O2/c1-23-14-5-4-11(8-12(14)17)20-16(22)13-9-15(19-10-18-13)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,20,22)
InChIKeyFQCAGHGSIAYDPK-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.99
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide

N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 91628604) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID91628604
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC NameN-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1Cl
InChIInChI=1S/C16H17ClN4O2/c1-23-14-5-4-11(8-12(14)17)20-16(22)13-9-15(19-10-18-13)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,20,22)
InChIKeyFQCAGHGSIAYDPK-UHFFFAOYSA-N
XLogP2.99
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 91628604) is N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide is COc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is FQCAGHGSIAYDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-23-14-5-4-11(8-12(14)17)20-16(22)13-9-15(19-10-18-13)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,20,22).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 332.79 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 91628604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).