3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide

C18H16ClN5O — CID 25138022

IUPAC3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(Cl)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C18H16ClN5O/c1-11-5-6-13(19)10-15(11)23-16-7-8-21-18(24-16)22-14-4-2-3-12(9-14)17(20)25/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24)
InChIKeyUJEWVYVKAAISMF-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.02
Rot. Bonds5

About 3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide

3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138022) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138022
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(Cl)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C18H16ClN5O/c1-11-5-6-13(19)10-15(11)23-16-7-8-21-18(24-16)22-14-4-2-3-12(9-14)17(20)25/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24)
InChIKeyUJEWVYVKAAISMF-UHFFFAOYSA-N
XLogP4.02
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

PD-180970
CID 5311104
Jnk-IN-8
CID 57340686
N-(5-chloropyridin-2-yl)-5-methyl-2-[4-(N-methylethanimidamido)benzamido]benzamide
CID 53374963
6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327885
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
Bisanilinopyrimidine, 6p
CID 70702144
Bisanilinopyrimidine, 9l
CID 70702159
Bisanilinopyrimidine, 9m
CID 70702160
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 42
CID 5327889
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 43
CID 5327890
2-[(4-chlorophenyl)amino]-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327891

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide (CID 25138022) is 3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide is Cc1ccc(Cl)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1.
What is the InChIKey of 3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is UJEWVYVKAAISMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-11-5-6-13(19)10-15(11)23-16-7-8-21-18(24-16)22-14-4-2-3-12(9-14)17(20)25/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24).
What are the key properties of 3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 353.81 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).