N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide

C17H28N4O3 — CID 118790224

IUPACN-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1cc(CC(C)C)[nH]c(=O)n1
InChIInChI=1S/C17H28N4O3/c1-10(2)6-12-7-13(20-17(23)18-12)16(22)19-14-8-21(11(3)4)9-15(14)24-5/h7,10-11,14-15H,6,8-9H2,1-5H3,(H,19,22)(H,18,20,23)/t14-,15-/m0/s1
InChIKeyQNFQRYVNNBTKLI-GJZGRUSLSA-N
MW336.44 g/mol
LogP0.81
Rot. Bonds6

About N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide

N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 118790224) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
PubChem CID118790224
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1cc(CC(C)C)[nH]c(=O)n1
InChIInChI=1S/C17H28N4O3/c1-10(2)6-12-7-13(20-17(23)18-12)16(22)19-14-8-21(11(3)4)9-15(14)24-5/h7,10-11,14-15H,6,8-9H2,1-5H3,(H,19,22)(H,18,20,23)/t14-,15-/m0/s1
InChIKeyQNFQRYVNNBTKLI-GJZGRUSLSA-N
XLogP0.81
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide (CID 118790224) is N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide is CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1cc(CC(C)C)[nH]c(=O)n1.
What is the InChIKey of N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is QNFQRYVNNBTKLI-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-10(2)6-12-7-13(20-17(23)18-12)16(22)19-14-8-21(11(3)4)9-15(14)24-5/h7,10-11,14-15H,6,8-9H2,1-5H3,(H,19,22)(H,18,20,23)/t14-,15-/m0/s1.
What are the key properties of N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 118790224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).