2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

C19H18ClN5O2 — CID 118908104

IUPAC2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cccc(OC)c2)ncc1Cl
InChIInChI=1S/C19H18ClN5O2/c1-21-18(26)14-8-3-4-9-16(14)24-17-15(20)11-22-19(25-17)23-12-6-5-7-13(10-12)27-2/h3-11H,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyJICZURVGKRSXMW-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.99
Rot. Bonds6

About 2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 118908104) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID118908104
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cccc(OC)c2)ncc1Cl
InChIInChI=1S/C19H18ClN5O2/c1-21-18(26)14-8-3-4-9-16(14)24-17-15(20)11-22-19(25-17)23-12-6-5-7-13(10-12)27-2/h3-11H,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyJICZURVGKRSXMW-UHFFFAOYSA-N
XLogP3.99
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 118908104) is 2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cccc(OC)c2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is JICZURVGKRSXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-21-18(26)14-8-3-4-9-16(14)24-17-15(20)11-22-19(25-17)23-12-6-5-7-13(10-12)27-2/h3-11H,1-2H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of 2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 383.84 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 118908104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).