(4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

C15H18N8O2S — CID 95212969

IUPAC(4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCSc2nnnn2C)[C@H](c2cccnc2)NC(=O)N1
InChIInChI=1S/C15H18N8O2S/c1-9-11(12(19-14(25)18-9)10-4-3-5-16-8-10)13(24)17-6-7-26-15-20-21-22-23(15)2/h3-5,8,12H,6-7H2,1-2H3,(H,17,24)(H2,18,19,25)/t12-/m0/s1
InChIKeyMMIRZFMPHQNIGP-LBPRGKRZSA-N
MW374.43 g/mol
LogP0.14
Rot. Bonds6

About (4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 95212969) has the molecular formula C15H18N8O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is (4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID95212969
Molecular FormulaC15H18N8O2S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Name(4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCSc2nnnn2C)[C@H](c2cccnc2)NC(=O)N1
InChIInChI=1S/C15H18N8O2S/c1-9-11(12(19-14(25)18-9)10-4-3-5-16-8-10)13(24)17-6-7-26-15-20-21-22-23(15)2/h3-5,8,12H,6-7H2,1-2H3,(H,17,24)(H2,18,19,25)/t12-/m0/s1
InChIKeyMMIRZFMPHQNIGP-LBPRGKRZSA-N
XLogP0.14
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-5-methyl-7-(3-pyridinyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2983610
N-(4-fluorophenyl)-5-methyl-2-(methylsulfanyl)-7-(pyridin-3-yl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135652282
2-(benzylthio)-5-methyl-N-phenyl-7-(4-pyridinyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2948388
2-(Benzylthio)-5-methyl-7-pyridin-2-yl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3243072
2-((2-fluorobenzyl)thio)-5-methyl-7-(pyridin-3-yl)-N-(o-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4548355
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5064556
2-(benzylthio)-5-methyl-N-(2-methylphenyl)-7-(3-pyridinyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2947041
2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3299423
2-(Benzylsulfanyl)-5-methyl-N-(2-methylphenyl)-7-(pyridin-4-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 3402001
N-benzyl-5-methyl-7-(pyridin-3-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666905
5-methyl-N-phenyl-7-(pyridin-3-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2791001
N,N-diethyl(5-methyl-7-(3-pyridyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimid in-6-yl))carboxamide
CID 2793390

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 95212969) is (4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NCCSc2nnnn2C)[C@H](c2cccnc2)NC(=O)N1.
What is the InChIKey of (4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is MMIRZFMPHQNIGP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N8O2S/c1-9-11(12(19-14(25)18-9)10-4-3-5-16-8-10)13(24)17-6-7-26-15-20-21-22-23(15)2/h3-5,8,12H,6-7H2,1-2H3,(H,17,24)(H2,18,19,25)/t12-/m0/s1.
What are the key properties of (4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 374.43 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 95212969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).