4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide

C29H31ClN4O3 — CID 90733102

IUPAC4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
SMILESNCCOCC1=NC(=O)NC(c2cccc(Cl)c2)C1C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31ClN4O3/c30-23-13-7-12-22(18-23)27-26(25(19-37-17-15-31)33-29(36)34-27)28(35)32-16-14-24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24,26-27H,14-17,19,31H2,(H,32,35)(H,34,36)
InChIKeyWZBAJSMXVXKRFE-UHFFFAOYSA-N
MW519.05 g/mol
LogP4.48
Rot. Bonds11

About 4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide

4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 90733102) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is 4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID90733102
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC Name4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
SMILESNCCOCC1=NC(=O)NC(c2cccc(Cl)c2)C1C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31ClN4O3/c30-23-13-7-12-22(18-23)27-26(25(19-37-17-15-31)33-29(36)34-27)28(35)32-16-14-24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24,26-27H,14-17,19,31H2,(H,32,35)(H,34,36)
InChIKeyWZBAJSMXVXKRFE-UHFFFAOYSA-N
XLogP4.48
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide (CID 90733102) is 4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide is NCCOCC1=NC(=O)NC(c2cccc(Cl)c2)C1C(=O)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is WZBAJSMXVXKRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c30-23-13-7-12-22(18-23)27-26(25(19-37-17-15-31)33-29(36)34-27)28(35)32-16-14-24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24,26-27H,14-17,19,31H2,(H,32,35)(H,34,36).
What are the key properties of 4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide?
4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 90733102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).