2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide

C17H26N6O2 — CID 97115588

IUPAC2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cnc(C(C)(C)C)[nH]c1=O)c1ncnn1C
InChIInChI=1S/C17H26N6O2/c1-10(2)7-12(13-19-9-20-23(13)6)21-14(24)11-8-18-16(17(3,4)5)22-15(11)25/h8-10,12H,7H2,1-6H3,(H,21,24)(H,18,22,25)/t12-/m0/s1
InChIKeyFGNSGVVLGGAGCO-LBPRGKRZSA-N
MW346.44 g/mol
LogP1.71
Rot. Bonds5

About 2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 97115588) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID97115588
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cnc(C(C)(C)C)[nH]c1=O)c1ncnn1C
InChIInChI=1S/C17H26N6O2/c1-10(2)7-12(13-19-9-20-23(13)6)21-14(24)11-8-18-16(17(3,4)5)22-15(11)25/h8-10,12H,7H2,1-6H3,(H,21,24)(H,18,22,25)/t12-/m0/s1
InChIKeyFGNSGVVLGGAGCO-LBPRGKRZSA-N
XLogP1.71
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 97115588) is 2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide is CC(C)C[C@H](NC(=O)c1cnc(C(C)(C)C)[nH]c1=O)c1ncnn1C.
What is the InChIKey of 2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is FGNSGVVLGGAGCO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-10(2)7-12(13-19-9-20-23(13)6)21-14(24)11-8-18-16(17(3,4)5)22-15(11)25/h8-10,12H,7H2,1-6H3,(H,21,24)(H,18,22,25)/t12-/m0/s1.
What are the key properties of 2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 346.44 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97115588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).