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

C17H23N9O — CID 56595693

IUPAC1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1
InChIInChI=1S/C17H23N9O/c1-25(2)9-8-19-14-10-15(21-11-20-14)26-16(18)23-17(24-26)22-12-6-4-5-7-13(12)27-3/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,21)(H3,18,22,23,24)
InChIKeyXCHZMPYWMULFBJ-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.37
Rot. Bonds8

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

1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 56595693) has the molecular formula C17H23N9O and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID56595693
Molecular FormulaC17H23N9O
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC Name1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1
InChIInChI=1S/C17H23N9O/c1-25(2)9-8-19-14-10-15(21-11-20-14)26-16(18)23-17(24-26)22-12-6-4-5-7-13(12)27-3/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,21)(H3,18,22,23,24)
InChIKeyXCHZMPYWMULFBJ-UHFFFAOYSA-N
XLogP1.37
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

Bisanilinopyrimidine, 6f
CID 70702137
N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 522990
1-(2-methoxyphenyl)-4-((1-(pyridin-2-yl)-1H-pyrazol-4-yl)methyl)piperazine
CID 44412482
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)pyridin-2-amine
CID 49865599
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 662572
n3-(3-Fluoro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1-(pyridin-2-yl)-1h-1,2,4-triazole-3,5-diamine
CID 24987305
3-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 56593684
n3-(2-Methoxy-phenyl)-1-pyridin-2-yl-1h-[1,2,4]triazole-3,5-diamine
CID 56595687
3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 56595689
7-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 72548950
N-(2-ethoxyphenyl)-5-methyltetraazolo[1,5-a]pyrimidin-7-amine
CID 750479
N-(2,4-dimethoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 1854652

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 56595693) is 1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1.
What is the InChIKey of 1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is XCHZMPYWMULFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9O/c1-25(2)9-8-19-14-10-15(21-11-20-14)26-16(18)23-17(24-26)22-12-6-4-5-7-13(12)27-3/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,21)(H3,18,22,23,24).
What are the key properties of 1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 369.43 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56595693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).