methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate

C18H23N5O3 — CID 109301809

IUPACmethyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccnc(NCCCN(C)C)n2)cc1
InChIInChI=1S/C18H23N5O3/c1-23(2)12-4-10-19-18-20-11-9-15(22-18)16(24)21-14-7-5-13(6-8-14)17(25)26-3/h5-9,11H,4,10,12H2,1-3H3,(H,21,24)(H,19,20,22)
InChIKeyVFKFAAVQYXNLNT-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.88
Rot. Bonds8

About methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate

methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109301809) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109301809
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Namemethyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccnc(NCCCN(C)C)n2)cc1
InChIInChI=1S/C18H23N5O3/c1-23(2)12-4-10-19-18-20-11-9-15(22-18)16(24)21-14-7-5-13(6-8-14)17(25)26-3/h5-9,11H,4,10,12H2,1-3H3,(H,21,24)(H,19,20,22)
InChIKeyVFKFAAVQYXNLNT-UHFFFAOYSA-N
XLogP1.88
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301799
N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301826
methyl 4-[[2-(2-morpholin-4-ylethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109301520
2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109296454
N-cyclopropyl-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109295730
methyl 4-[[2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109304279
2-[3-(dimethylamino)propylamino]-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 109301852
methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate
CID 109046051
N-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299605
N-(2,4-difluorophenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301831
2-(4-acetamidoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109301975
methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109317806

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate (CID 109301809) is methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccnc(NCCCN(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is VFKFAAVQYXNLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-23(2)12-4-10-19-18-20-11-9-15(22-18)16(24)21-14-7-5-13(6-8-14)17(25)26-3/h5-9,11H,4,10,12H2,1-3H3,(H,21,24)(H,19,20,22).
What are the key properties of methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 357.41 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109301809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).