2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide

C18H28N4O3 — CID 72889272

IUPAC2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCC[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)c1cnc(C)[nH]c1=O
InChIInChI=1S/C18H28N4O3/c1-3-4-13-10-22(14-5-7-25-8-6-14)11-16(13)21-18(24)15-9-19-12(2)20-17(15)23/h9,13-14,16H,3-8,10-11H2,1-2H3,(H,21,24)(H,19,20,23)/t13-,16-/m0/s1
InChIKeyPSCXWVDETWQBSX-BBRMVZONSA-N
MW348.45 g/mol
LogP1.09
Rot. Bonds5

About 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide

2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 72889272) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID72889272
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCC[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)c1cnc(C)[nH]c1=O
InChIInChI=1S/C18H28N4O3/c1-3-4-13-10-22(14-5-7-25-8-6-14)11-16(13)21-18(24)15-9-19-12(2)20-17(15)23/h9,13-14,16H,3-8,10-11H2,1-2H3,(H,21,24)(H,19,20,23)/t13-,16-/m0/s1
InChIKeyPSCXWVDETWQBSX-BBRMVZONSA-N
XLogP1.09
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[rel-(3R,4S)-1-(3-methoxypropyl)-4-propyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide hydrochloride
CID 72864856
N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 72865959
5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 72879237
N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide (non-preferred name)
CID 72903491
2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 72926350
2-methyl-6-oxo-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,6-dihydro-5-pyrimidinecarboxamide
CID 133112385
N-[(3R*,4S*)-1-(3-methoxypropyl)-4-propyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide
CID 133130865
N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-2-methyl-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide
CID 133132961
N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154897662
2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154897806
5-(3-amino-7-oxa-1-azaspiro[4.4]nonane-1-carbonyl)-2-(oxan-4-yl)-1H-pyrimidin-6-one
CID 155962154
2-methyl-N-[1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 156605562

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 72889272) is 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide is CCC[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)c1cnc(C)[nH]c1=O.
What is the InChIKey of 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is PSCXWVDETWQBSX-BBRMVZONSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-4-13-10-22(14-5-7-25-8-6-14)11-16(13)21-18(24)15-9-19-12(2)20-17(15)23/h9,13-14,16H,3-8,10-11H2,1-2H3,(H,21,24)(H,19,20,23)/t13-,16-/m0/s1.
What are the key properties of 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 72889272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).