3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide

C21H22ClN5O2 — CID 122356760

IUPAC3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nc(N2CCCC2)nc(C)c1NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C21H22ClN5O2/c1-12-18(13(2)24-21(23-12)27-10-6-7-11-27)25-20(28)17-14(3)29-26-19(17)15-8-4-5-9-16(15)22/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,25,28)
InChIKeyRNCYHPWYXWNXAC-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.56
Rot. Bonds4

About 3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 122356760) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID122356760
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nc(N2CCCC2)nc(C)c1NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C21H22ClN5O2/c1-12-18(13(2)24-21(23-12)27-10-6-7-11-27)25-20(28)17-14(3)29-26-19(17)15-8-4-5-9-16(15)22/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,25,28)
InChIKeyRNCYHPWYXWNXAC-UHFFFAOYSA-N
XLogP4.56
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-5-methyl-N-(5-piperidin-1-yl-2-pyridinyl)-1,2-oxazole-4-carboxamide
CID 75479899
3-(2-chlorophenyl)-5-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122297240
3-(2-chlorophenyl)-5-methyl-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1,2-oxazole-4-carboxamide
CID 122318020
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2996672
3-(2-chlorophenyl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 656333
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
3-(2-chlorophenyl)-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 112796045
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78881990
3-(2-chlorophenyl)-5-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122354878
3-(2-chlorophenyl)-5-methyl-N-[2-(4-morpholin-4-ylphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 16889576

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide (CID 122356760) is 3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1c(-c2ccccc2Cl)noc1C.
What is the InChIKey of 3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is RNCYHPWYXWNXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-12-18(13(2)24-21(23-12)27-10-6-7-11-27)25-20(28)17-14(3)29-26-19(17)15-8-4-5-9-16(15)22/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,25,28).
What are the key properties of 3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 122356760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).