methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate

C17H19ClN4O3 — CID 109340147

IUPACmethyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
SMILESCCCCNC(=O)c1cc(Nc2cc(C(=O)OC)ccc2Cl)ncn1
InChIInChI=1S/C17H19ClN4O3/c1-3-4-7-19-16(23)14-9-15(21-10-20-14)22-13-8-11(17(24)25-2)5-6-12(13)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyBOPBPUVBDNESIL-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.19
Rot. Bonds7

About methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate

methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate (PubChem CID 109340147) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
PubChem CID109340147
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Namemethyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
SMILESCCCCNC(=O)c1cc(Nc2cc(C(=O)OC)ccc2Cl)ncn1
InChIInChI=1S/C17H19ClN4O3/c1-3-4-7-19-16(23)14-9-15(21-10-20-14)22-13-8-11(17(24)25-2)5-6-12(13)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyBOPBPUVBDNESIL-UHFFFAOYSA-N
XLogP3.19
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.19
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-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354582
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
N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109340116
methyl 4-chloro-3-[[4-(propylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165073
methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112864253
methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109276157
N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide
CID 109340122
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
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109340717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate (CID 109340147) is methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate is CCCCNC(=O)c1cc(Nc2cc(C(=O)OC)ccc2Cl)ncn1.
What is the InChIKey of methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate?
The InChIKey is BOPBPUVBDNESIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-3-4-7-19-16(23)14-9-15(21-10-20-14)22-13-8-11(17(24)25-2)5-6-12(13)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate?
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate has a molecular weight of 362.82 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109340147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).