methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate

C18H22N4O3 — CID 109320941

IUPACmethyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)nc(NCC(C)C)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-11(2)10-19-18-20-12(3)9-15(22-18)16(23)21-14-7-5-13(6-8-14)17(24)25-4/h5-9,11H,10H2,1-4H3,(H,21,23)(H,19,20,22)
InChIKeyGQWIFKCIZVLPKE-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.89
Rot. Bonds6

About methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate

methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109320941) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109320941
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)nc(NCC(C)C)n2)cc1
InChIInChI=1S/C18H22N4O3/c1-11(2)10-19-18-20-12(3)9-15(22-18)16(23)21-14-7-5-13(6-8-14)17(24)25-4/h5-9,11H,10H2,1-4H3,(H,21,23)(H,19,20,22)
InChIKeyGQWIFKCIZVLPKE-UHFFFAOYSA-N
XLogP2.89
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

6-methyl-2-(2-methylpropylamino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109320900
N-[4-(dimethylamino)phenyl]-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109320944
methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332677
methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109335183
methyl 4-[[6-methyl-2-(4-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109335103
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109320915
6-methyl-N-(2-methylpropyl)-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109320796
methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337055
methyl 4-chloro-3-[[6-methyl-2-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109333151
N-(2-chlorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109320908
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320177
N-(4-fluorophenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333116

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109320941) is methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C)nc(NCC(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is GQWIFKCIZVLPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11(2)10-19-18-20-12(3)9-15(22-18)16(23)21-14-7-5-13(6-8-14)17(24)25-4/h5-9,11H,10H2,1-4H3,(H,21,23)(H,19,20,22).
What are the key properties of methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109320941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).