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

C13H18N6O3 — CID 95198433

IUPACN-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ncnn1C
InChIInChI=1S/C13H18N6O3/c1-7(2)4-8(11-14-6-15-19(11)3)16-12(21)9-5-10(20)18-13(22)17-9/h5-8H,4H2,1-3H3,(H,16,21)(H2,17,18,20,22)/t8-/m0/s1
InChIKeyCYJURVDVYWSLGQ-QMMMGPOBSA-N
MW306.33 g/mol
LogP-0.29
Rot. Bonds5

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

N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 95198433) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID95198433
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC NameN-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ncnn1C
InChIInChI=1S/C13H18N6O3/c1-7(2)4-8(11-14-6-15-19(11)3)16-12(21)9-5-10(20)18-13(22)17-9/h5-8H,4H2,1-3H3,(H,16,21)(H2,17,18,20,22)/t8-/m0/s1
InChIKeyCYJURVDVYWSLGQ-QMMMGPOBSA-N
XLogP-0.29
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 95198433) is N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is CC(C)C[C@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ncnn1C.
What is the InChIKey of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is CYJURVDVYWSLGQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-7(2)4-8(11-14-6-15-19(11)3)16-12(21)9-5-10(20)18-13(22)17-9/h5-8H,4H2,1-3H3,(H,16,21)(H2,17,18,20,22)/t8-/m0/s1.
What are the key properties of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 306.33 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 95198433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).