4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine

C19H20ClN7O — CID 91230119

IUPAC4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine
SMILESCc1cccc(Cl)c1Nc1nccc(-c2ncnc(NC3CCCCO3)n2)n1
InChIInChI=1S/C19H20ClN7O/c1-12-5-4-6-13(20)16(12)26-18-21-9-8-14(24-18)17-22-11-23-19(27-17)25-15-7-2-3-10-28-15/h4-6,8-9,11,15H,2-3,7,10H2,1H3,(H,21,24,26)(H,22,23,25,27)
InChIKeyGMCCPYZBBLEAOL-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.97
Rot. Bonds5

About 4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine

4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine (PubChem CID 91230119) has the molecular formula C19H20ClN7O and a molecular weight of 397.87 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine
PubChem CID91230119
Molecular FormulaC19H20ClN7O
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC Name4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine
SMILESCc1cccc(Cl)c1Nc1nccc(-c2ncnc(NC3CCCCO3)n2)n1
InChIInChI=1S/C19H20ClN7O/c1-12-5-4-6-13(20)16(12)26-18-21-9-8-14(24-18)17-22-11-23-19(27-17)25-15-7-2-3-10-28-15/h4-6,8-9,11,15H,2-3,7,10H2,1H3,(H,21,24,26)(H,22,23,25,27)
InChIKeyGMCCPYZBBLEAOL-UHFFFAOYSA-N
XLogP3.97
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine (CID 91230119) is 4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine is Cc1cccc(Cl)c1Nc1nccc(-c2ncnc(NC3CCCCO3)n2)n1.
What is the InChIKey of 4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine?
The InChIKey is GMCCPYZBBLEAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O/c1-12-5-4-6-13(20)16(12)26-18-21-9-8-14(24-18)17-22-11-23-19(27-17)25-15-7-2-3-10-28-15/h4-6,8-9,11,15H,2-3,7,10H2,1H3,(H,21,24,26)(H,22,23,25,27).
What are the key properties of 4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine?
4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine has a molecular weight of 397.87 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-6-methylanilino)pyrimidin-4-yl]-N-(oxan-2-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 91230119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).