5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine

C24H27N7O3 — CID 68975522

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine
SMILESCOc1ccnc(CCc2cc(-n3nc(N)nc3Cc3ccc(OC)c(OC)c3)nc(C)n2)c1
InChIInChI=1S/C24H27N7O3/c1-15-27-18(7-6-17-13-19(32-2)9-10-26-17)14-23(28-15)31-22(29-24(25)30-31)12-16-5-8-20(33-3)21(11-16)34-4/h5,8-11,13-14H,6-7,12H2,1-4H3,(H2,25,30)
InChIKeyPEFLQFJIENJIPX-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.74
Rot. Bonds9

About 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine

5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine (PubChem CID 68975522) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine
PubChem CID68975522
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine
SMILESCOc1ccnc(CCc2cc(-n3nc(N)nc3Cc3ccc(OC)c(OC)c3)nc(C)n2)c1
InChIInChI=1S/C24H27N7O3/c1-15-27-18(7-6-17-13-19(32-2)9-10-26-17)14-23(28-15)31-22(29-24(25)30-31)12-16-5-8-20(33-3)21(11-16)34-4/h5,8-11,13-14H,6-7,12H2,1-4H3,(H2,25,30)
InChIKeyPEFLQFJIENJIPX-UHFFFAOYSA-N
XLogP2.74
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963405
5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine
CID 56962741
5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56962586
5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
CID 56962739
4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine
CID 71548429
2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline
CID 71548337
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963226
2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine
CID 78107575
5-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-3-methyl-1,2,4-oxadiazole
CID 71548611
6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one
CID 56963058
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963144
3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568469

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine (CID 68975522) is 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine is COc1ccnc(CCc2cc(-n3nc(N)nc3Cc3ccc(OC)c(OC)c3)nc(C)n2)c1.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine?
The InChIKey is PEFLQFJIENJIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-15-27-18(7-6-17-13-19(32-2)9-10-26-17)14-23(28-15)31-22(29-24(25)30-31)12-16-5-8-20(33-3)21(11-16)34-4/h5,8-11,13-14H,6-7,12H2,1-4H3,(H2,25,30).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine?
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine has a molecular weight of 461.53 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 68975522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).