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

C12H16N6 — CID 95842094

IUPAC4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine
SMILESCc1cc(N2CC[C@H](c3nncn3C)C2)ncn1
InChIInChI=1S/C12H16N6/c1-9-5-11(14-7-13-9)18-4-3-10(6-18)12-16-15-8-17(12)2/h5,7-8,10H,3-4,6H2,1-2H3/t10-/m0/s1
InChIKeyDUNMLGDZQCACID-JTQLQIEISA-N
MW244.30 g/mol
LogP0.91
Rot. Bonds2

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

4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine (PubChem CID 95842094) has the molecular formula C12H16N6 and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine
PubChem CID95842094
Molecular FormulaC12H16N6
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine
SMILESCc1cc(N2CC[C@H](c3nncn3C)C2)ncn1
InChIInChI=1S/C12H16N6/c1-9-5-11(14-7-13-9)18-4-3-10(6-18)12-16-15-8-17(12)2/h5,7-8,10H,3-4,6H2,1-2H3/t10-/m0/s1
InChIKeyDUNMLGDZQCACID-JTQLQIEISA-N
XLogP0.91
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine (CID 95842094) is 4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine is Cc1cc(N2CC[C@H](c3nncn3C)C2)ncn1.
What is the InChIKey of 4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine?
The InChIKey is DUNMLGDZQCACID-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N6/c1-9-5-11(14-7-13-9)18-4-3-10(6-18)12-16-15-8-17(12)2/h5,7-8,10H,3-4,6H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine?
4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine has a molecular weight of 244.30 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 95842094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).