methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate

C16H16N4O3 — CID 109247601

IUPACmethyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(NC3CC3)nc2)c1
InChIInChI=1S/C16H16N4O3/c1-23-15(22)10-3-2-4-13(7-10)19-14(21)11-8-17-16(18-9-11)20-12-5-6-12/h2-4,7-9,12H,5-6H2,1H3,(H,19,21)(H,17,18,20)
InChIKeyKDDLHWZNVUKZAN-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.09
Rot. Bonds5

About methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate

methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109247601) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109247601
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Namemethyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(NC3CC3)nc2)c1
InChIInChI=1S/C16H16N4O3/c1-23-15(22)10-3-2-4-13(7-10)19-14(21)11-8-17-16(18-9-11)20-12-5-6-12/h2-4,7-9,12H,5-6H2,1H3,(H,19,21)(H,17,18,20)
InChIKeyKDDLHWZNVUKZAN-UHFFFAOYSA-N
XLogP2.09
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[3-(cyclopropylcarbamoyl)benzoyl]amino]benzoate
CID 109050811
methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109252629
N-(3-chlorophenyl)-2-(cycloheptylamino)pyrimidine-5-carboxamide
CID 109263215
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
methyl 3-[(2-pyrrolidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109249479
methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266014
methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109263813
methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109249854
methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate
CID 109265014
methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269162
methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267789

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate (CID 109247601) is methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnc(NC3CC3)nc2)c1.
What is the InChIKey of methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is KDDLHWZNVUKZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-23-15(22)10-3-2-4-13(7-10)19-14(21)11-8-17-16(18-9-11)20-12-5-6-12/h2-4,7-9,12H,5-6H2,1H3,(H,19,21)(H,17,18,20).
What are the key properties of methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 312.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109247601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).