2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide

C14H20N4O3S — CID 166321729

IUPAC2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCNC(=O)[C@H](CCSC)NC(=O)c1cnc(C2CC2)[nH]c1=O
InChIInChI=1S/C14H20N4O3S/c1-15-14(21)10(5-6-22-2)17-12(19)9-7-16-11(8-3-4-8)18-13(9)20/h7-8,10H,3-6H2,1-2H3,(H,15,21)(H,17,19)(H,16,18,20)/t10-/m0/s1
InChIKeyCVHXMIGLDVJPBC-JTQLQIEISA-N
MW324.41 g/mol
LogP0.24
Rot. Bonds7

About 2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide

2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 166321729) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID166321729
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCNC(=O)[C@H](CCSC)NC(=O)c1cnc(C2CC2)[nH]c1=O
InChIInChI=1S/C14H20N4O3S/c1-15-14(21)10(5-6-22-2)17-12(19)9-7-16-11(8-3-4-8)18-13(9)20/h7-8,10H,3-6H2,1-2H3,(H,15,21)(H,17,19)(H,16,18,20)/t10-/m0/s1
InChIKeyCVHXMIGLDVJPBC-JTQLQIEISA-N
XLogP0.24
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 166321729) is 2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide is CNC(=O)[C@H](CCSC)NC(=O)c1cnc(C2CC2)[nH]c1=O.
What is the InChIKey of 2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is CVHXMIGLDVJPBC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-15-14(21)10(5-6-22-2)17-12(19)9-7-16-11(8-3-4-8)18-13(9)20/h7-8,10H,3-6H2,1-2H3,(H,15,21)(H,17,19)(H,16,18,20)/t10-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 166321729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).