2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine

C20H31N7 — CID 95868121

IUPAC2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCc1nc(C)c(C)c(N2CCC[C@@H](c3nnc(CN4CCCC4)n3C)C2)n1
InChIInChI=1S/C20H31N7/c1-14-15(2)21-16(3)22-19(14)27-11-7-8-17(12-27)20-24-23-18(25(20)4)13-26-9-5-6-10-26/h17H,5-13H2,1-4H3/t17-/m1/s1
InChIKeyNCYNLNQUZMNBRH-QGZVFWFLSA-N
MW369.52 g/mol
LogP2.51
Rot. Bonds4

About 2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine

2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (PubChem CID 95868121) has the molecular formula C20H31N7 and a molecular weight of 369.52 g/mol. Its IUPAC name is 2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
PubChem CID95868121
Molecular FormulaC20H31N7
Molecular Weight369.52 g/mol
Exact Mass369.26
IUPAC Name2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
SMILESCc1nc(C)c(C)c(N2CCC[C@@H](c3nnc(CN4CCCC4)n3C)C2)n1
InChIInChI=1S/C20H31N7/c1-14-15(2)21-16(3)22-19(14)27-11-7-8-17(12-27)20-24-23-18(25(20)4)13-26-9-5-6-10-26/h17H,5-13H2,1-4H3/t17-/m1/s1
InChIKeyNCYNLNQUZMNBRH-QGZVFWFLSA-N
XLogP2.51
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine (CID 95868121) is 2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is Cc1nc(C)c(C)c(N2CCC[C@@H](c3nnc(CN4CCCC4)n3C)C2)n1.
What is the InChIKey of 2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
The InChIKey is NCYNLNQUZMNBRH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H31N7/c1-14-15(2)21-16(3)22-19(14)27-11-7-8-17(12-27)20-24-23-18(25(20)4)13-26-9-5-6-10-26/h17H,5-13H2,1-4H3/t17-/m1/s1.
What are the key properties of 2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine?
2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine has a molecular weight of 369.52 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-6-[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 95868121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).