4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine

C16H25N7 — CID 91840725

IUPAC4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine
SMILESCc1ncnc(N2CCN(Cc3nncn3C(C)C)CC2)c1C
InChIInChI=1S/C16H25N7/c1-12(2)23-11-19-20-15(23)9-21-5-7-22(8-6-21)16-13(3)14(4)17-10-18-16/h10-12H,5-9H2,1-4H3
InChIKeyOFGYWCUKYHGVNU-UHFFFAOYSA-N
MW315.43 g/mol
LogP1.59
Rot. Bonds4

About 4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine

4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 91840725) has the molecular formula C16H25N7 and a molecular weight of 315.43 g/mol. Its IUPAC name is 4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine
PubChem CID91840725
Molecular FormulaC16H25N7
Molecular Weight315.43 g/mol
Exact Mass315.22
IUPAC Name4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine
SMILESCc1ncnc(N2CCN(Cc3nncn3C(C)C)CC2)c1C
InChIInChI=1S/C16H25N7/c1-12(2)23-11-19-20-15(23)9-21-5-7-22(8-6-21)16-13(3)14(4)17-10-18-16/h10-12H,5-9H2,1-4H3
InChIKeyOFGYWCUKYHGVNU-UHFFFAOYSA-N
XLogP1.59
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine (CID 91840725) is 4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine is Cc1ncnc(N2CCN(Cc3nncn3C(C)C)CC2)c1C.
What is the InChIKey of 4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is OFGYWCUKYHGVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7/c1-12(2)23-11-19-20-15(23)9-21-5-7-22(8-6-21)16-13(3)14(4)17-10-18-16/h10-12H,5-9H2,1-4H3.
What are the key properties of 4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine?
4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 315.43 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-[4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 91840725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).