(4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

C11H16N6O2S — CID 95192396

IUPAC(4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCSc2ncn[nH]2)[C@@H](C)NC(=O)N1
InChIInChI=1S/C11H16N6O2S/c1-6-8(7(2)16-10(19)15-6)9(18)12-3-4-20-11-13-5-14-17-11/h5-6H,3-4H2,1-2H3,(H,12,18)(H,13,14,17)(H2,15,16,19)/t6-/m1/s1
InChIKeyIVRYUZRRGHKLTG-ZCFIWIBFSA-N
MW296.36 g/mol
LogP-0.01
Rot. Bonds5

About (4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 95192396) has the molecular formula C11H16N6O2S and a molecular weight of 296.36 g/mol. Its IUPAC name is (4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID95192396
Molecular FormulaC11H16N6O2S
Molecular Weight296.36 g/mol
Exact Mass296.11
IUPAC Name(4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCSc2ncn[nH]2)[C@@H](C)NC(=O)N1
InChIInChI=1S/C11H16N6O2S/c1-6-8(7(2)16-10(19)15-6)9(18)12-3-4-20-11-13-5-14-17-11/h5-6H,3-4H2,1-2H3,(H,12,18)(H,13,14,17)(H2,15,16,19)/t6-/m1/s1
InChIKeyIVRYUZRRGHKLTG-ZCFIWIBFSA-N
XLogP-0.01
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 95192396) is (4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NCCSc2ncn[nH]2)[C@@H](C)NC(=O)N1.
What is the InChIKey of (4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is IVRYUZRRGHKLTG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H16N6O2S/c1-6-8(7(2)16-10(19)15-6)9(18)12-3-4-20-11-13-5-14-17-11/h5-6H,3-4H2,1-2H3,(H,12,18)(H,13,14,17)(H2,15,16,19)/t6-/m1/s1.
What are the key properties of (4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 296.36 g/mol, XLogP of -0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 95192396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).