methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate

C15H17ClN4O2 — CID 112881876

IUPACmethyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCCNc1ccnc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C15H17ClN4O2/c1-3-7-17-13-6-8-18-15(20-13)19-12-9-10(14(21)22-2)4-5-11(12)16/h4-6,8-9H,3,7H2,1-2H3,(H2,17,18,19,20)
InChIKeyHSNDDIHDEITFHY-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.48
Rot. Bonds6

About methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate

methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112881876) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112881876
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Namemethyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCCNc1ccnc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C15H17ClN4O2/c1-3-7-17-13-6-8-18-15(20-13)19-12-9-10(14(21)22-2)4-5-11(12)16/h4-6,8-9H,3,7H2,1-2H3,(H2,17,18,19,20)
InChIKeyHSNDDIHDEITFHY-UHFFFAOYSA-N
XLogP3.48
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906031
methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112906033
methyl 4-chloro-3-[[2-(propylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165128
methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905031
2-N-(2-chlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881842
methyl 4-chloro-3-[[4-(propylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165073
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
2-N-(3,4-dichlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881906
methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112886936
methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112893102

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate (CID 112881876) is methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate is CCCNc1ccnc(Nc2cc(C(=O)OC)ccc2Cl)n1.
What is the InChIKey of methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is HSNDDIHDEITFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-3-7-17-13-6-8-18-15(20-13)19-12-9-10(14(21)22-2)4-5-11(12)16/h4-6,8-9H,3,7H2,1-2H3,(H2,17,18,19,20).
What are the key properties of methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate?
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 320.78 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112881876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).