3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide

C18H17N5O2 — CID 25138020

IUPAC3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(O)c1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C18H17N5O2/c1-11-4-2-7-14(24)16(11)22-15-8-9-20-18(23-15)21-13-6-3-5-12(10-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23)
InChIKeyJUDHVHACWPERTL-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.08
Rot. Bonds5

About 3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide

3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138020) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138020
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(O)c1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C18H17N5O2/c1-11-4-2-7-14(24)16(11)22-15-8-9-20-18(23-15)21-13-6-3-5-12(10-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23)
InChIKeyJUDHVHACWPERTL-UHFFFAOYSA-N
XLogP3.08
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 57392873
3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
CID 25138016
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
CID 25138027
3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877
3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 44532680
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
4-N-(2-ethyl-6-methylphenyl)-2-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903019
1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903028
3-[[4-[(3-hydroxy-2-phenylpropyl)amino]pyrimidin-2-yl]amino]benzamide
CID 69192929
3-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]benzamide
CID 157018298

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide (CID 25138020) is 3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide is Cc1cccc(O)c1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1.
What is the InChIKey of 3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is JUDHVHACWPERTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-11-4-2-7-14(24)16(11)22-15-8-9-20-18(23-15)21-13-6-3-5-12(10-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23).
What are the key properties of 3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 335.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).