3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide

C20H20ClN5O — CID 53047804

IUPAC3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C20H20ClN5O/c1-3-22-20-23-13(2)11-18(26-20)24-16-7-9-17(10-8-16)25-19(27)14-5-4-6-15(21)12-14/h4-12H,3H2,1-2H3,(H,25,27)(H2,22,23,24,26)
InChIKeyDIWFFZMSSDHFDN-UHFFFAOYSA-N
MW381.87 g/mol
LogP4.87
Rot. Bonds6

About 3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide

3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 53047804) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID53047804
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C20H20ClN5O/c1-3-22-20-23-13(2)11-18(26-20)24-16-7-9-17(10-8-16)25-19(27)14-5-4-6-15(21)12-14/h4-12H,3H2,1-2H3,(H,25,27)(H2,22,23,24,26)
InChIKeyDIWFFZMSSDHFDN-UHFFFAOYSA-N
XLogP4.87
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 53047801
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]furan-3-carboxamide
CID 122325764
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]indolizine-2-carboxamide
CID 122325822
1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea
CID 53047962
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,3-dimethoxybenzamide
CID 122325626
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 122325693
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 122325725
4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090463
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide
CID 122325694
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-pyrrol-1-ylacetamide
CID 122325817
2-chloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 44522261
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122325657

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide (CID 53047804) is 3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide is CCNc1nc(C)cc(Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)n1.
What is the InChIKey of 3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is DIWFFZMSSDHFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-3-22-20-23-13(2)11-18(26-20)24-16-7-9-17(10-8-16)25-19(27)14-5-4-6-15(21)12-14/h4-12H,3H2,1-2H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of 3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide?
3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 381.87 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 53047804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).