methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate

C16H19ClN4O2 — CID 112883109

IUPACmethyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
SMILESCCCCNc1nccc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C16H19ClN4O2/c1-3-4-8-18-16-19-9-7-14(21-16)20-13-10-11(15(22)23-2)5-6-12(13)17/h5-7,9-10H,3-4,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyFXQFXTNYSHIWQS-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.87
Rot. Bonds7

About methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate

methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate (PubChem CID 112883109) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
PubChem CID112883109
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Namemethyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
SMILESCCCCNc1nccc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C16H19ClN4O2/c1-3-4-8-18-16-19-9-7-14(21-16)20-13-10-11(15(22)23-2)5-6-12(13)17/h5-7,9-10H,3-4,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyFXQFXTNYSHIWQS-UHFFFAOYSA-N
XLogP3.87
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112886936
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112912009
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-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112906033
4-N-(2,5-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80769305
methyl 4-chloro-3-[[4-(propylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165073
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112893102

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate (CID 112883109) is methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate is CCCCNc1nccc(Nc2cc(C(=O)OC)ccc2Cl)n1.
What is the InChIKey of methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate?
The InChIKey is FXQFXTNYSHIWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-3-4-8-18-16-19-9-7-14(21-16)20-13-10-11(15(22)23-2)5-6-12(13)17/h5-7,9-10H,3-4,8H2,1-2H3,(H2,18,19,20,21).
What are the key properties of methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate?
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate has a molecular weight of 334.81 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate is sourced from PubChem (CID 112883109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).