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

C18H21ClN4O3 — CID 109354365

IUPACmethyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(C(=O)NCCC(C)C)ncn2)c1
InChIInChI=1S/C18H21ClN4O3/c1-11(2)6-7-20-17(24)15-9-16(22-10-21-15)23-14-8-12(18(25)26-3)4-5-13(14)19/h4-5,8-11H,6-7H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyPRCQSMAQGYOHIU-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.44
Rot. Bonds7

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

methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109354365) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109354365
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Namemethyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(C(=O)NCCC(C)C)ncn2)c1
InChIInChI=1S/C18H21ClN4O3/c1-11(2)6-7-20-17(24)15-9-16(22-10-21-15)23-14-8-12(18(25)26-3)4-5-13(14)19/h4-5,8-11H,6-7H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyPRCQSMAQGYOHIU-UHFFFAOYSA-N
XLogP3.44
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354582
methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109340339
methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109340717
6-(2-ethylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109354320
methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109354250
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
6-(4-bromoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109354342
6-(2,5-dichloroanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109344394
methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358072
methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109167103

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109354365) is methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2cc(C(=O)NCCC(C)C)ncn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is PRCQSMAQGYOHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11(2)6-7-20-17(24)15-9-16(22-10-21-15)23-14-8-12(18(25)26-3)4-5-13(14)19/h4-5,8-11H,6-7H2,1-3H3,(H,20,24)(H,21,22,23).
What are the key properties of methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.84 g/mol, XLogP of 3.44, 7 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-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109354365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).