methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate

C18H19ClN4O3 — CID 109249854

IUPACmethyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cnc(NC3CCCC3)nc2)c1
InChIInChI=1S/C18H19ClN4O3/c1-26-17(25)11-6-7-14(19)15(8-11)23-16(24)12-9-20-18(21-10-12)22-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyMAUWFPMHCJJWDA-UHFFFAOYSA-N
MW374.83 g/mol
LogP3.52
Rot. Bonds5

About methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate

methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109249854) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109249854
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Namemethyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cnc(NC3CCCC3)nc2)c1
InChIInChI=1S/C18H19ClN4O3/c1-26-17(25)11-6-7-14(19)15(8-11)23-16(24)12-9-20-18(21-10-12)22-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyMAUWFPMHCJJWDA-UHFFFAOYSA-N
XLogP3.52
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclohexylamino)-N-(2,5-dichlorophenyl)pyrimidine-5-carboxamide
CID 109250627
methyl 4-chloro-3-[[5-(cyclopropylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109271897
methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247601
N-(3-chloro-2-methylphenyl)-2-(cyclopentylamino)pyrimidine-5-carboxamide
CID 109249823
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
N-(3-chloro-2-methylphenyl)-2-(cyclohexylamino)pyrimidine-5-carboxamide
CID 109250566
methyl 4-chloro-3-[[5-[(2-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109265338
6-(cyclohexylamino)-N-(2,5-dichlorophenyl)pyridine-3-carboxamide
CID 109152458
2-(cycloheptylamino)-N-(2-methoxyphenyl)pyrimidine-5-carboxamide
CID 109263226
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
CID 18084339
N-(3-chloro-4-fluorophenyl)-2-(cyclopentylamino)pyrimidine-5-carboxamide
CID 109249827

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate (CID 109249854) is methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cnc(NC3CCCC3)nc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is MAUWFPMHCJJWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-26-17(25)11-6-7-14(19)15(8-11)23-16(24)12-9-20-18(21-10-12)22-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 374.83 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109249854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).