methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate

C18H22N4O3 — CID 109354250

IUPACmethyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(NCCC(C)C)ncn2)cc1
InChIInChI=1S/C18H22N4O3/c1-12(2)8-9-19-16-10-15(20-11-21-16)17(23)22-14-6-4-13(5-7-14)18(24)25-3/h4-7,10-12H,8-9H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyHWWQYEYDTFWETD-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.97
Rot. Bonds7

About methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate

methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109354250) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109354250
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(NCCC(C)C)ncn2)cc1
InChIInChI=1S/C18H22N4O3/c1-12(2)8-9-19-16-10-15(20-11-21-16)17(23)22-14-6-4-13(5-7-14)18(24)25-3/h4-7,10-12H,8-9H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyHWWQYEYDTFWETD-UHFFFAOYSA-N
XLogP2.97
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[6-(2-morpholin-4-ylethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109344521
N-(4-acetylphenyl)-6-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109342867
methyl 4-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109342605
ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109339975
methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109340339
N-(2,6-dimethylphenyl)-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109354203
methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358901
N-(5-chloro-2-methylphenyl)-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109354221
N-(4-ethylphenyl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338344
methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354365
N-(4-tert-butylphenyl)-6-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109343201
6-(butylamino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109339940

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109354250) is methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(NCCC(C)C)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is HWWQYEYDTFWETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12(2)8-9-19-16-10-15(20-11-21-16)17(23)22-14-6-4-13(5-7-14)18(24)25-3/h4-7,10-12H,8-9H2,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109354250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).