N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine

C18H21N7 — CID 155950609

IUPACN-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine
SMILESCN(c1ccccc1)c1cc(N2CCCC2c2nncn2C)ncn1
InChIInChI=1S/C18H21N7/c1-23-13-21-22-18(23)15-9-6-10-25(15)17-11-16(19-12-20-17)24(2)14-7-4-3-5-8-14/h3-5,7-8,11-13,15H,6,9-10H2,1-2H3
InChIKeyZKDBBNJCZAJOTA-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.71
Rot. Bonds4

About N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine

N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine (PubChem CID 155950609) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine
PubChem CID155950609
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC NameN-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine
SMILESCN(c1ccccc1)c1cc(N2CCCC2c2nncn2C)ncn1
InChIInChI=1S/C18H21N7/c1-23-13-21-22-18(23)15-9-6-10-25(15)17-11-16(19-12-20-17)24(2)14-7-4-3-5-8-14/h3-5,7-8,11-13,15H,6,9-10H2,1-2H3
InChIKeyZKDBBNJCZAJOTA-UHFFFAOYSA-N
XLogP2.71
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine?
The IUPAC name of N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine (CID 155950609) is N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine?
The canonical SMILES for N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine is CN(c1ccccc1)c1cc(N2CCCC2c2nncn2C)ncn1.
What is the InChIKey of N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine?
The InChIKey is ZKDBBNJCZAJOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c1-23-13-21-22-18(23)15-9-6-10-25(15)17-11-16(19-12-20-17)24(2)14-7-4-3-5-8-14/h3-5,7-8,11-13,15H,6,9-10H2,1-2H3.
What are the key properties of N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine?
N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine has a molecular weight of 335.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-phenylpyrimidin-4-amine is sourced from PubChem (CID 155950609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).