3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride

C18H18ClN5O2 — CID 57392873

IUPAC3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCc1ccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1O.Cl
InChIInChI=1S/C18H17N5O2.ClH/c1-11-5-6-14(10-15(11)24)21-16-7-8-20-18(23-16)22-13-4-2-3-12(9-13)17(19)25;/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23);1H
InChIKeyQZFLQLMWGKMMGY-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.50
Rot. Bonds5

About 3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride

3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride (PubChem CID 57392873) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
PubChem CID57392873
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCc1ccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1O.Cl
InChIInChI=1S/C18H17N5O2.ClH/c1-11-5-6-14(10-15(11)24)21-16-7-8-20-18(23-16)22-13-4-2-3-12(9-13)17(19)25;/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23);1H
InChIKeyQZFLQLMWGKMMGY-UHFFFAOYSA-N
XLogP3.50
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 25138020
3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
CID 25138027
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 44532553
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 44532680
3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
CID 25138016
3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877
3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 44532669
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride?
The IUPAC name of 3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride (CID 57392873) is 3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for 3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride?
The canonical SMILES for 3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride is Cc1ccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1O.Cl.
What is the InChIKey of 3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride?
The InChIKey is QZFLQLMWGKMMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2.ClH/c1-11-5-6-14(10-15(11)24)21-16-7-8-20-18(23-16)22-13-4-2-3-12(9-13)17(19)25;/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23);1H.
What are the key properties of 3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride?
3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride has a molecular weight of 371.83 g/mol, XLogP of 3.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 57392873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).