methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate

C16H14ClN5O3 — CID 112906033

IUPACmethyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(Nc3cc(C)on3)n2)c1
InChIInChI=1S/C16H14ClN5O3/c1-9-7-14(22-25-9)20-13-5-6-18-16(21-13)19-12-8-10(15(23)24-2)3-4-11(12)17/h3-8H,1-2H3,(H2,18,19,20,21,22)
InChIKeyHKSVUNBSRHEGKQ-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.70
Rot. Bonds5

About methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate

methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate (PubChem CID 112906033) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
PubChem CID112906033
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Namemethyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(Nc3cc(C)on3)n2)c1
InChIInChI=1S/C16H14ClN5O3/c1-9-7-14(22-25-9)20-13-5-6-18-16(21-13)19-12-8-10(15(23)24-2)3-4-11(12)17/h3-8H,1-2H3,(H2,18,19,20,21,22)
InChIKeyHKSVUNBSRHEGKQ-UHFFFAOYSA-N
XLogP3.70
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905031
methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906031
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
2-N-(3,4-dichlorophenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112906657
methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112886936
methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318361
methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903901
methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902133
methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983551

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate (CID 112906033) is methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2nccc(Nc3cc(C)on3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate?
The InChIKey is HKSVUNBSRHEGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-9-7-14(22-25-9)20-13-5-6-18-16(21-13)19-12-8-10(15(23)24-2)3-4-11(12)17/h3-8H,1-2H3,(H2,18,19,20,21,22).
What are the key properties of methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate?
methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 359.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112906033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).