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

C18H29ClN4O3 — CID 154897806

IUPAC2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCCC[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)c1cnc(C)[nH]c1=O.Cl
InChIInChI=1S/C18H28N4O3.ClH/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);1H/t13-,16-;/m0./s1
InChIKeyKACBHXRSNXBAFR-LINSIKMZSA-N
MW384.91 g/mol
LogP1.51
Rot. Bonds5

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

2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride (PubChem CID 154897806) has the molecular formula C18H29ClN4O3 and a molecular weight of 384.91 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;hydrochloride.

Molecular Properties

Compound Name2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
PubChem CID154897806
Molecular FormulaC18H29ClN4O3
Molecular Weight384.91 g/mol
Exact Mass384.19
IUPAC Name2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCCC[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)c1cnc(C)[nH]c1=O.Cl
InChIInChI=1S/C18H28N4O3.ClH/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);1H/t13-,16-;/m0./s1
InChIKeyKACBHXRSNXBAFR-LINSIKMZSA-N
XLogP1.51
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 51.51
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
2-methyl-6-oxo-N-[rel-(3R,4S)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,6-dihydro-5-pyrimidinecarboxamide hydrochloride
CID 72889272
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-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-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154897662
N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154897941
N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154898722
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
5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 165426907

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;hydrochloride?
The IUPAC name of 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride (CID 154897806) is 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride.
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;hydrochloride?
The canonical SMILES for 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride is CCC[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)c1cnc(C)[nH]c1=O.Cl.
What is the InChIKey of 2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is KACBHXRSNXBAFR-LINSIKMZSA-N. The full InChI is InChI=1S/C18H28N4O3.ClH/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);1H/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;hydrochloride?
2-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 1.51, 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;hydrochloride is sourced from PubChem (CID 154897806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).