3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine

C18H23N9O — CID 58976674

IUPAC3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
SMILESCOc1ccccc1Nc1nc(N)n(-c2cc(N3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C18H23N9O/c1-25-7-9-26(10-8-25)15-11-16(21-12-20-15)27-17(19)23-18(24-27)22-13-5-3-4-6-14(13)28-2/h3-6,11-12H,7-10H2,1-2H3,(H3,19,22,23,24)
InChIKeyRNNYAFKHAYERRF-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.14
Rot. Bonds5

About 3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine

3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 58976674) has the molecular formula C18H23N9O and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
PubChem CID58976674
Molecular FormulaC18H23N9O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
SMILESCOc1ccccc1Nc1nc(N)n(-c2cc(N3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C18H23N9O/c1-25-7-9-26(10-8-25)15-11-16(21-12-20-15)27-17(19)23-18(24-27)22-13-5-3-4-6-14(13)28-2/h3-6,11-12H,7-10H2,1-2H3,(H3,19,22,23,24)
InChIKeyRNNYAFKHAYERRF-UHFFFAOYSA-N
XLogP1.14
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
CID 58976139
1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976306
3-N-(2-methoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976859
3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976622
3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976216
N-(2-methoxy-5-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888014
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)pyrimidin-4-amine
CID 112862333
N-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 769569
[4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone
CID 58976439
N-(2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968422
N-(2-methoxyphenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857120
1-(6-anilinopyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976644

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (CID 58976674) is 3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is COc1ccccc1Nc1nc(N)n(-c2cc(N3CCN(C)CC3)ncn2)n1.
What is the InChIKey of 3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?
The InChIKey is RNNYAFKHAYERRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O/c1-25-7-9-26(10-8-25)15-11-16(21-12-20-15)27-17(19)23-18(24-27)22-13-5-3-4-6-14(13)28-2/h3-6,11-12H,7-10H2,1-2H3,(H3,19,22,23,24).
What are the key properties of 3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?
3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 381.44 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).