methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate

C17H21ClN4O3 — CID 112912009

IUPACmethyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOCCCNc1nc(C)cc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C17H21ClN4O3/c1-11-9-15(22-17(20-11)19-7-4-8-24-2)21-14-10-12(16(23)25-3)5-6-13(14)18/h5-6,9-10H,4,7-8H2,1-3H3,(H2,19,20,21,22)
InChIKeyNYXJWFQTMNFYTE-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.42
Rot. Bonds8

About methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate

methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112912009) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112912009
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Namemethyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOCCCNc1nc(C)cc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C17H21ClN4O3/c1-11-9-15(22-17(20-11)19-7-4-8-24-2)21-14-10-12(16(23)25-3)5-6-13(14)18/h5-6,9-10H,4,7-8H2,1-3H3,(H2,19,20,21,22)
InChIKeyNYXJWFQTMNFYTE-UHFFFAOYSA-N
XLogP3.42
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919983
methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930625
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
2-N-(2,5-dichlorophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911858
2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194573
methyl 4-chloro-3-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929477
4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911985
methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109167103
methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109276157
methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109333151
methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931675
4-N-(2-tert-butylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911971

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112912009) is methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate is COCCCNc1nc(C)cc(Nc2cc(C(=O)OC)ccc2Cl)n1.
What is the InChIKey of methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is NYXJWFQTMNFYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-11-9-15(22-17(20-11)19-7-4-8-24-2)21-14-10-12(16(23)25-3)5-6-13(14)18/h5-6,9-10H,4,7-8H2,1-3H3,(H2,19,20,21,22).
What are the key properties of methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 364.83 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112912009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).