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

C15H22N6O2 — CID 95609098

IUPAC1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
SMILESCn1c(CN2CCC[C@H](Cn3cncn3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C15H22N6O2/c1-18-13(6-14(22)19(2)15(18)23)9-20-5-3-4-12(7-20)8-21-11-16-10-17-21/h6,10-12H,3-5,7-9H2,1-2H3/t12-/m0/s1
InChIKeyQBEXBTOOFFYZRH-LBPRGKRZSA-N
MW318.38 g/mol
LogP-0.41
Rot. Bonds4

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

1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione (PubChem CID 95609098) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
PubChem CID95609098
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
SMILESCn1c(CN2CCC[C@H](Cn3cncn3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C15H22N6O2/c1-18-13(6-14(22)19(2)15(18)23)9-20-5-3-4-12(7-20)8-21-11-16-10-17-21/h6,10-12H,3-5,7-9H2,1-2H3/t12-/m0/s1
InChIKeyQBEXBTOOFFYZRH-LBPRGKRZSA-N
XLogP-0.41
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.41
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-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione (CID 95609098) is 1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione is Cn1c(CN2CCC[C@H](Cn3cncn3)C2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is QBEXBTOOFFYZRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-18-13(6-14(22)19(2)15(18)23)9-20-5-3-4-12(7-20)8-21-11-16-10-17-21/h6,10-12H,3-5,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 318.38 g/mol, XLogP of -0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 95609098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).