4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine

C26H28N6O3 — CID 71547387

IUPAC4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine
SMILESCOc1ccc(C2CC2c2cc(-n3nc(C)nc3Cc3ccc(OC)c(OC)c3)nc(C)n2)nc1
InChIInChI=1S/C26H28N6O3/c1-15-28-22(20-12-19(20)21-8-7-18(33-3)14-27-21)13-26(29-15)32-25(30-16(2)31-32)11-17-6-9-23(34-4)24(10-17)35-5/h6-10,13-14,19-20H,11-12H2,1-5H3
InChIKeyCDZBKSOWBOQMTN-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.96
Rot. Bonds8

About 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine

4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine (PubChem CID 71547387) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine
PubChem CID71547387
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine
SMILESCOc1ccc(C2CC2c2cc(-n3nc(C)nc3Cc3ccc(OC)c(OC)c3)nc(C)n2)nc1
InChIInChI=1S/C26H28N6O3/c1-15-28-22(20-12-19(20)21-8-7-18(33-3)14-27-21)13-26(29-15)32-25(30-16(2)31-32)11-17-6-9-23(34-4)24(10-17)35-5/h6-10,13-14,19-20H,11-12H2,1-5H3
InChIKeyCDZBKSOWBOQMTN-UHFFFAOYSA-N
XLogP3.96
TPSA97.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine?
The IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine (CID 71547387) is 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine.
What is the SMILES notation for 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine?
The canonical SMILES for 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine is COc1ccc(C2CC2c2cc(-n3nc(C)nc3Cc3ccc(OC)c(OC)c3)nc(C)n2)nc1.
What is the InChIKey of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine?
The InChIKey is CDZBKSOWBOQMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-15-28-22(20-12-19(20)21-8-7-18(33-3)14-27-21)13-26(29-15)32-25(30-16(2)31-32)11-17-6-9-23(34-4)24(10-17)35-5/h6-10,13-14,19-20H,11-12H2,1-5H3.
What are the key properties of 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine?
4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine has a molecular weight of 472.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-[2-(5-methoxy-2-pyridinyl)cyclopropyl]-2-methylpyrimidine is sourced from PubChem (CID 71547387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).