methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate

C18H21ClN4O3 — CID 109354582

IUPACmethyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCCCCNC(=O)c1cc(Nc2cc(C(=O)OC)ccc2Cl)ncn1
InChIInChI=1S/C18H21ClN4O3/c1-3-4-5-8-20-17(24)15-10-16(22-11-21-15)23-14-9-12(18(25)26-2)6-7-13(14)19/h6-7,9-11H,3-5,8H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyDULVLFCZQDUPNZ-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.58
Rot. Bonds8

About methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate

methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109354582) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109354582
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Namemethyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCCCCNC(=O)c1cc(Nc2cc(C(=O)OC)ccc2Cl)ncn1
InChIInChI=1S/C18H21ClN4O3/c1-3-4-5-8-20-17(24)15-10-16(22-11-21-15)23-14-9-12(18(25)26-2)6-7-13(14)19/h6-7,9-11H,3-5,8H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyDULVLFCZQDUPNZ-UHFFFAOYSA-N
XLogP3.58
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.58
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 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354365
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340145
methyl 4-chloro-3-[[4-(propylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165073
methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109276157
methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112864253
methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109167103
6-(2,5-dichloroanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109345006
N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109340116
methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109340717
N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide
CID 109340122
methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109340339

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109354582) is methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate is CCCCCNC(=O)c1cc(Nc2cc(C(=O)OC)ccc2Cl)ncn1.
What is the InChIKey of methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is DULVLFCZQDUPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-3-4-5-8-20-17(24)15-10-16(22-11-21-15)23-14-9-12(18(25)26-2)6-7-13(14)19/h6-7,9-11H,3-5,8H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.84 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109354582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).