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

C18H20N6O2S — CID 97125920

IUPACN-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCCn1ncnc1[C@@H](C)NC(=O)c1cnc(CSc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H20N6O2S/c1-3-24-16(20-11-21-24)12(2)22-17(25)14-9-19-15(23-18(14)26)10-27-13-7-5-4-6-8-13/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)(H,19,23,26)/t12-/m1/s1
InChIKeyXDYHFNPGIQHNNL-GFCCVEGCSA-N
MW384.47 g/mol
LogP2.16
Rot. Bonds7

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

N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 97125920) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID97125920
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC NameN-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCCn1ncnc1[C@@H](C)NC(=O)c1cnc(CSc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H20N6O2S/c1-3-24-16(20-11-21-24)12(2)22-17(25)14-9-19-15(23-18(14)26)10-27-13-7-5-4-6-8-13/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)(H,19,23,26)/t12-/m1/s1
InChIKeyXDYHFNPGIQHNNL-GFCCVEGCSA-N
XLogP2.16
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide (CID 97125920) is N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide is CCn1ncnc1[C@@H](C)NC(=O)c1cnc(CSc2ccccc2)[nH]c1=O.
What is the InChIKey of N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is XDYHFNPGIQHNNL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-3-24-16(20-11-21-24)12(2)22-17(25)14-9-19-15(23-18(14)26)10-27-13-7-5-4-6-8-13/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)(H,19,23,26)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide?
N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 384.47 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97125920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).