2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide

C19H19ClN6O2 — CID 67468507

IUPAC2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(N)ccc2OC)ncc1Cl
InChIInChI=1S/C19H19ClN6O2/c1-22-18(27)12-5-3-4-6-14(12)24-17-13(20)10-23-19(26-17)25-15-9-11(21)7-8-16(15)28-2/h3-10H,21H2,1-2H3,(H,22,27)(H2,23,24,25,26)
InChIKeyHTOFVHSVKDHYBI-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.57
Rot. Bonds6

About 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 67468507) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID67468507
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(N)ccc2OC)ncc1Cl
InChIInChI=1S/C19H19ClN6O2/c1-22-18(27)12-5-3-4-6-14(12)24-17-13(20)10-23-19(26-17)25-15-9-11(21)7-8-16(15)28-2/h3-10H,21H2,1-2H3,(H,22,27)(H2,23,24,25,26)
InChIKeyHTOFVHSVKDHYBI-UHFFFAOYSA-N
XLogP3.57
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide (CID 67468507) is 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(N)ccc2OC)ncc1Cl.
What is the InChIKey of 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is HTOFVHSVKDHYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-22-18(27)12-5-3-4-6-14(12)24-17-13(20)10-23-19(26-17)25-15-9-11(21)7-8-16(15)28-2/h3-10H,21H2,1-2H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 398.85 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 67468507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).