N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide

C25H22Cl2N4O3 — CID 505185

IUPACN-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(C(=O)N2CCCC2)c1)c1ncccn1
InChIInChI=1S/C25H22Cl2N4O3/c26-20-8-7-17(13-21(20)27)16-31(23(33)15-22(32)24-28-9-4-10-29-24)19-6-3-5-18(14-19)25(34)30-11-1-2-12-30/h3-10,13-14H,1-2,11-12,15-16H2
InChIKeySTUJMWSSUZLDOZ-UHFFFAOYSA-N
MW497.38 g/mol
LogP4.83
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide

N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide (PubChem CID 505185) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
PubChem CID505185
Molecular FormulaC25H22Cl2N4O3
Molecular Weight497.38 g/mol
Exact Mass496.11
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(C(=O)N2CCCC2)c1)c1ncccn1
InChIInChI=1S/C25H22Cl2N4O3/c26-20-8-7-17(13-21(20)27)16-31(23(33)15-22(32)24-28-9-4-10-29-24)19-6-3-5-18(14-19)25(34)30-11-1-2-12-30/h3-10,13-14H,1-2,11-12,15-16H2
InChIKeySTUJMWSSUZLDOZ-UHFFFAOYSA-N
XLogP4.83
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide (CID 505185) is N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide is O=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(C(=O)N2CCCC2)c1)c1ncccn1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The InChIKey is STUJMWSSUZLDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c26-20-8-7-17(13-21(20)27)16-31(23(33)15-22(32)24-28-9-4-10-29-24)19-6-3-5-18(14-19)25(34)30-11-1-2-12-30/h3-10,13-14H,1-2,11-12,15-16H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide has a molecular weight of 497.38 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 505185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).