N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide

C15H21N3O4S — CID 91797676

IUPACN-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)N[C@@H]2COCC[C@@H]2OCC2CC2)c(=O)[nH]1
InChIInChI=1S/C15H21N3O4S/c1-23-15-16-6-10(14(20)18-15)13(19)17-11-8-21-5-4-12(11)22-7-9-2-3-9/h6,9,11-12H,2-5,7-8H2,1H3,(H,17,19)(H,16,18,20)/t11-,12+/m1/s1
InChIKeyZSBZLEYIPWOPRG-NEPJUHHUSA-N
MW339.42 g/mol
LogP0.81
Rot. Bonds6

About N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide

N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 91797676) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID91797676
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC NameN-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)N[C@@H]2COCC[C@@H]2OCC2CC2)c(=O)[nH]1
InChIInChI=1S/C15H21N3O4S/c1-23-15-16-6-10(14(20)18-15)13(19)17-11-8-21-5-4-12(11)22-7-9-2-3-9/h6,9,11-12H,2-5,7-8H2,1H3,(H,17,19)(H,16,18,20)/t11-,12+/m1/s1
InChIKeyZSBZLEYIPWOPRG-NEPJUHHUSA-N
XLogP0.81
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,5-anhydro-3-O-(cyclopropylmethyl)-4-{[(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]amino}-2,4-dideoxy-D-erythro-pentitol
CID 91766788
1,5-anhydro-2,4-dideoxy-3-O-[2-(dimethylamino)ethyl]-4-{[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]amino}-D-erythro-pentitol
CID 91773653
N-[(3S,4R)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 133267197

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 91797676) is N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide is CSc1ncc(C(=O)N[C@@H]2COCC[C@@H]2OCC2CC2)c(=O)[nH]1.
What is the InChIKey of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is ZSBZLEYIPWOPRG-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-23-15-16-6-10(14(20)18-15)13(19)17-11-8-21-5-4-12(11)22-7-9-2-3-9/h6,9,11-12H,2-5,7-8H2,1H3,(H,17,19)(H,16,18,20)/t11-,12+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 91797676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).