N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide

C27H25Cl2N3O3 — CID 15989347

IUPACN-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C27H25Cl2N3O3/c28-21-14-12-19(13-15-21)18-32-24-10-4-2-8-22(24)26(34)31(27(32)35)16-6-5-11-25(33)30-17-20-7-1-3-9-23(20)29/h1-4,7-10,12-15H,5-6,11,16-18H2,(H,30,33)
InChIKeySLOUGVBVZOXINO-UHFFFAOYSA-N
MW510.42 g/mol
LogP5.01
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide

N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide (PubChem CID 15989347) has the molecular formula C27H25Cl2N3O3 and a molecular weight of 510.42 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
PubChem CID15989347
Molecular FormulaC27H25Cl2N3O3
Molecular Weight510.42 g/mol
Exact Mass509.13
IUPAC NameN-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccccc1Cl
InChIInChI=1S/C27H25Cl2N3O3/c28-21-14-12-19(13-15-21)18-32-24-10-4-2-8-22(24)26(34)31(27(32)35)16-6-5-11-25(33)30-17-20-7-1-3-9-23(20)29/h1-4,7-10,12-15H,5-6,11,16-18H2,(H,30,33)
InChIKeySLOUGVBVZOXINO-UHFFFAOYSA-N
XLogP5.01
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide (CID 15989347) is N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide is O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The InChIKey is SLOUGVBVZOXINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O3/c28-21-14-12-19(13-15-21)18-32-24-10-4-2-8-22(24)26(34)31(27(32)35)16-6-5-11-25(33)30-17-20-7-1-3-9-23(20)29/h1-4,7-10,12-15H,5-6,11,16-18H2,(H,30,33).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide has a molecular weight of 510.42 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide is sourced from PubChem (CID 15989347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).