6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide

C18H30N4O2 — CID 125173931

IUPAC6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)CN1CC[C@H](CNC(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1
InChIInChI=1S/C18H30N4O2/c1-12(2)10-22-7-6-13(11-22)9-19-16(23)14-8-15(18(3,4)5)21-17(24)20-14/h8,12-13H,6-7,9-11H2,1-5H3,(H,19,23)(H,20,21,24)/t13-/m1/s1
InChIKeyCGALBOXGYHUXNZ-CYBMUJFWSA-N
MW334.46 g/mol
LogP1.78
Rot. Bonds5

About 6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide

6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 125173931) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide
PubChem CID125173931
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)CN1CC[C@H](CNC(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1
InChIInChI=1S/C18H30N4O2/c1-12(2)10-22-7-6-13(11-22)9-19-16(23)14-8-15(18(3,4)5)21-17(24)20-14/h8,12-13H,6-7,9-11H2,1-5H3,(H,19,23)(H,20,21,24)/t13-/m1/s1
InChIKeyCGALBOXGYHUXNZ-CYBMUJFWSA-N
XLogP1.78
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide (CID 125173931) is 6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide is CC(C)CN1CC[C@H](CNC(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1.
What is the InChIKey of 6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is CGALBOXGYHUXNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-12(2)10-22-7-6-13(11-22)9-19-16(23)14-8-15(18(3,4)5)21-17(24)20-14/h8,12-13H,6-7,9-11H2,1-5H3,(H,19,23)(H,20,21,24)/t13-/m1/s1.
What are the key properties of 6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide?
6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 125173931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).