N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide

C19H23N5O3 — CID 125164428

IUPACN-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
SMILESCOc1ccc(N2C[C@@H](NC(=O)c3cnc(NC(C)C)nc3)CC2=O)cc1
InChIInChI=1S/C19H23N5O3/c1-12(2)22-19-20-9-13(10-21-19)18(26)23-14-8-17(25)24(11-14)15-4-6-16(27-3)7-5-15/h4-7,9-10,12,14H,8,11H2,1-3H3,(H,23,26)(H,20,21,22)/t14-/m0/s1
InChIKeyBIAXHKOLMXRKLX-AWEZNQCLSA-N
MW369.43 g/mol
LogP1.84
Rot. Bonds6

About N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide

N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 125164428) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
PubChem CID125164428
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC NameN-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
SMILESCOc1ccc(N2C[C@@H](NC(=O)c3cnc(NC(C)C)nc3)CC2=O)cc1
InChIInChI=1S/C19H23N5O3/c1-12(2)22-19-20-9-13(10-21-19)18(26)23-14-8-17(25)24(11-14)15-4-6-16(27-3)7-5-15/h4-7,9-10,12,14H,8,11H2,1-3H3,(H,23,26)(H,20,21,22)/t14-/m0/s1
InChIKeyBIAXHKOLMXRKLX-AWEZNQCLSA-N
XLogP1.84
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7255232
N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methoxybenzamide
CID 16822307
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methoxybenzamide
CID 7563827
4-methoxy-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548080
4-ethoxy-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971041
2,6-difluoro-N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43970989
N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 118770996
N-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methyl-3-nitrobenzamide
CID 7548609
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-methoxypropyl)urea
CID 7544981
1-ethyl-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244162
1-ethyl-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18572695
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-propan-2-yloxybenzamide
CID 7548095

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide (CID 125164428) is N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide is COc1ccc(N2C[C@@H](NC(=O)c3cnc(NC(C)C)nc3)CC2=O)cc1.
What is the InChIKey of N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is BIAXHKOLMXRKLX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-12(2)22-19-20-9-13(10-21-19)18(26)23-14-8-17(25)24(11-14)15-4-6-16(27-3)7-5-15/h4-7,9-10,12,14H,8,11H2,1-3H3,(H,23,26)(H,20,21,22)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 125164428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).