N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide

C18H29N5O3 — CID 72928562

IUPACN-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cnc[nH]c2=O)CN1CC(C)C
InChIInChI=1S/C18H29N5O3/c1-5-22(6-2)18(26)15-7-13(10-23(15)9-12(3)4)21-17(25)14-8-19-11-20-16(14)24/h8,11-13,15H,5-7,9-10H2,1-4H3,(H,21,25)(H,19,20,24)/t13-,15+/m1/s1
InChIKeySWJHECUJPJQAHC-HIFRSBDPSA-N
MW363.46 g/mol
LogP0.47
Rot. Bonds7

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

N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 72928562) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID72928562
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC NameN-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cnc[nH]c2=O)CN1CC(C)C
InChIInChI=1S/C18H29N5O3/c1-5-22(6-2)18(26)15-7-13(10-23(15)9-12(3)4)21-17(25)14-8-19-11-20-16(14)24/h8,11-13,15H,5-7,9-10H2,1-4H3,(H,21,25)(H,19,20,24)/t13-,15+/m1/s1
InChIKeySWJHECUJPJQAHC-HIFRSBDPSA-N
XLogP0.47
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-amino-N,N-diethyl-1-[(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-L-prolinamide
CID 56713154
(4S)-4-amino-N,N-diethyl-1-[(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-L-prolinamide
CID 56721658
(4S)-4-amino-N,N-diethyl-1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-L-prolinamide
CID 56722262
(4R)-4-amino-N,N-diethyl-1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-L-prolinamide
CID 56747328
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 56884213
(2S)-1-(2-tert-butyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
CID 70752051
N-{(3R,5S)-1-cyclopentyl-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide (non-preferred name)
CID 72924790
N-(2-(4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)ethyl)-5-oxopyrrolidine-2-carboxamide
CID 121120788
N-(2-(5-methyl-6-oxopyrimidin-1(6H)-yl)ethyl)-5-oxopyrrolidine-2-carboxamide
CID 121121187
5-Methyl-3-{[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126940913
N-[(1-isopropylpyrrolidin-2-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 131897080
1-[(6-Oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-7-propyl-1,7-diazaspiro[4.5]decan-6-one
CID 162637933

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 72928562) is N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cnc[nH]c2=O)CN1CC(C)C.
What is the InChIKey of N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is SWJHECUJPJQAHC-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-5-22(6-2)18(26)15-7-13(10-23(15)9-12(3)4)21-17(25)14-8-19-11-20-16(14)24/h8,11-13,15H,5-7,9-10H2,1-4H3,(H,21,25)(H,19,20,24)/t13-,15+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 72928562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).