1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione

C17H26N6O2 — CID 95981141

IUPAC1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1cnnc1[C@@H]1CCCN1Cc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H26N6O2/c1-12(2)9-23-11-18-19-16(23)14-6-5-7-22(14)10-13-8-15(24)21(4)17(25)20(13)3/h8,11-12,14H,5-7,9-10H2,1-4H3/t14-/m0/s1
InChIKeyIDYICODICOOBQO-AWEZNQCLSA-N
MW346.44 g/mol
LogP0.67
Rot. Bonds5

About 1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione (PubChem CID 95981141) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione
PubChem CID95981141
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1cnnc1[C@@H]1CCCN1Cc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H26N6O2/c1-12(2)9-23-11-18-19-16(23)14-6-5-7-22(14)10-13-8-15(24)21(4)17(25)20(13)3/h8,11-12,14H,5-7,9-10H2,1-4H3/t14-/m0/s1
InChIKeyIDYICODICOOBQO-AWEZNQCLSA-N
XLogP0.67
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione (CID 95981141) is 1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione is CC(C)Cn1cnnc1[C@@H]1CCCN1Cc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is IDYICODICOOBQO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-12(2)9-23-11-18-19-16(23)14-6-5-7-22(14)10-13-8-15(24)21(4)17(25)20(13)3/h8,11-12,14H,5-7,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of 1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 346.44 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 95981141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).