N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide

C17H28N4O2 — CID 95216048

IUPACN-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
SMILESCC(C)CN1CC[C@@H](CNC(=O)c2cnc(C(C)C)[nH]c2=O)C1
InChIInChI=1S/C17H28N4O2/c1-11(2)9-21-6-5-13(10-21)7-19-16(22)14-8-18-15(12(3)4)20-17(14)23/h8,11-13H,5-7,9-10H2,1-4H3,(H,19,22)(H,18,20,23)/t13-/m0/s1
InChIKeyKSUUFWVZIVIRSD-ZDUSSCGKSA-N
MW320.44 g/mol
LogP1.60
Rot. Bonds6

About N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide

N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide (PubChem CID 95216048) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
PubChem CID95216048
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
SMILESCC(C)CN1CC[C@@H](CNC(=O)c2cnc(C(C)C)[nH]c2=O)C1
InChIInChI=1S/C17H28N4O2/c1-11(2)9-21-6-5-13(10-21)7-19-16(22)14-8-18-15(12(3)4)20-17(14)23/h8,11-13H,5-7,9-10H2,1-4H3,(H,19,22)(H,18,20,23)/t13-/m0/s1
InChIKeyKSUUFWVZIVIRSD-ZDUSSCGKSA-N
XLogP1.60
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-5-{[3-(propoxymethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol
CID 72901336
2-isopropyl-5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]carbonyl}pyrimidin-4(3H)-one
CID 56872069
2-isopropyl-5-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone
CID 56898809
3-Carbamoyl-4-oxo-4,6,7,8-tetrahydro-pyrrolo[1,2-a]pyrimidine
CID 20438499
2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one
CID 137031856
1-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-1-ium-3-carboxamide
CID 20438522
N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 56710372
N-[rel-(1R,3R)-3-aminocyclopentyl]-2-isopropyl-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide hydrochloride
CID 56749058
2-Tert-butyl-4-hydroxy-N-{[1-(3-methoxypropyl)pyrrolidin-3-YL]methyl}pyrimidine-5-carboxamide
CID 70722407
2-Tert-butyl-4-hydroxy-N-[3-(2-oxopyrrolidin-1-YL)propyl]pyrimidine-5-carboxamide
CID 70740259
2-Tert-butyl-4-hydroxy-N-[2-(2-oxoimidazolidin-1-YL)ethyl]pyrimidine-5-carboxamide
CID 70760010
5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 72879237

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide (CID 95216048) is N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide is CC(C)CN1CC[C@@H](CNC(=O)c2cnc(C(C)C)[nH]c2=O)C1.
What is the InChIKey of N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
The InChIKey is KSUUFWVZIVIRSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-11(2)9-21-6-5-13(10-21)7-19-16(22)14-8-18-15(12(3)4)20-17(14)23/h8,11-13H,5-7,9-10H2,1-4H3,(H,19,22)(H,18,20,23)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 95216048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).