2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one

C28H23ClN6O2 — CID 10255790

IUPAC2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one
SMILESCC(=O)N1CCC(n2ccnc2-c2ccc(-c3nc4ccccc4c(=O)n3-c3ccc(Cl)cn3)cc2)C1
InChIInChI=1S/C28H23ClN6O2/c1-18(36)33-14-12-22(17-33)34-15-13-30-26(34)19-6-8-20(9-7-19)27-32-24-5-3-2-4-23(24)28(37)35(27)25-11-10-21(29)16-31-25/h2-11,13,15-16,22H,12,14,17H2,1H3
InChIKeySEBAOYXLQYIQSW-UHFFFAOYSA-N
MW510.99 g/mol
LogP4.76
Rot. Bonds4

About 2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one

2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one (PubChem CID 10255790) has the molecular formula C28H23ClN6O2 and a molecular weight of 510.99 g/mol. Its IUPAC name is 2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one
PubChem CID10255790
Molecular FormulaC28H23ClN6O2
Molecular Weight510.99 g/mol
Exact Mass510.16
IUPAC Name2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one
SMILESCC(=O)N1CCC(n2ccnc2-c2ccc(-c3nc4ccccc4c(=O)n3-c3ccc(Cl)cn3)cc2)C1
InChIInChI=1S/C28H23ClN6O2/c1-18(36)33-14-12-22(17-33)34-15-13-30-26(34)19-6-8-20(9-7-19)27-32-24-5-3-2-4-23(24)28(37)35(27)25-11-10-21(29)16-31-25/h2-11,13,15-16,22H,12,14,17H2,1H3
InChIKeySEBAOYXLQYIQSW-UHFFFAOYSA-N
XLogP4.76
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one?
The IUPAC name of 2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one (CID 10255790) is 2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one.
What is the SMILES notation for 2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one?
The canonical SMILES for 2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one is CC(=O)N1CCC(n2ccnc2-c2ccc(-c3nc4ccccc4c(=O)n3-c3ccc(Cl)cn3)cc2)C1.
What is the InChIKey of 2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one?
The InChIKey is SEBAOYXLQYIQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O2/c1-18(36)33-14-12-22(17-33)34-15-13-30-26(34)19-6-8-20(9-7-19)27-32-24-5-3-2-4-23(24)28(37)35(27)25-11-10-21(29)16-31-25/h2-11,13,15-16,22H,12,14,17H2,1H3.
What are the key properties of 2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one?
2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one has a molecular weight of 510.99 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1-acetylpyrrolidin-3-yl)imidazol-2-yl]phenyl]-3-(5-chloro-2-pyridinyl)quinazolin-4-one is sourced from PubChem (CID 10255790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).