1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one

C29H29ClN6O2 — CID 46831215

IUPAC1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one
SMILESO=C1N(CCN2CCCC2)CCN1c1ccc(Nc2ncc3cc(-c4cc(O)ccc4Cl)ccc3n2)cc1
InChIInChI=1S/C29H29ClN6O2/c30-26-9-8-24(37)18-25(26)20-3-10-27-21(17-20)19-31-28(33-27)32-22-4-6-23(7-5-22)36-16-15-35(29(36)38)14-13-34-11-1-2-12-34/h3-10,17-19,37H,1-2,11-16H2,(H,31,32,33)
InChIKeyPWAQGFBFYOSQKM-UHFFFAOYSA-N
MW529.04 g/mol
LogP5.74
Rot. Bonds7

About 1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one

1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one (PubChem CID 46831215) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one
PubChem CID46831215
Molecular FormulaC29H29ClN6O2
Molecular Weight529.04 g/mol
Exact Mass528.20
IUPAC Name1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one
SMILESO=C1N(CCN2CCCC2)CCN1c1ccc(Nc2ncc3cc(-c4cc(O)ccc4Cl)ccc3n2)cc1
InChIInChI=1S/C29H29ClN6O2/c30-26-9-8-24(37)18-25(26)20-3-10-27-21(17-20)19-31-28(33-27)32-22-4-6-23(7-5-22)36-16-15-35(29(36)38)14-13-34-11-1-2-12-34/h3-10,17-19,37H,1-2,11-16H2,(H,31,32,33)
InChIKeyPWAQGFBFYOSQKM-UHFFFAOYSA-N
XLogP5.74
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one?
The IUPAC name of 1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one (CID 46831215) is 1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one.
What is the SMILES notation for 1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one?
The canonical SMILES for 1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one is O=C1N(CCN2CCCC2)CCN1c1ccc(Nc2ncc3cc(-c4cc(O)ccc4Cl)ccc3n2)cc1.
What is the InChIKey of 1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one?
The InChIKey is PWAQGFBFYOSQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c30-26-9-8-24(37)18-25(26)20-3-10-27-21(17-20)19-31-28(33-27)32-22-4-6-23(7-5-22)36-16-15-35(29(36)38)14-13-34-11-1-2-12-34/h3-10,17-19,37H,1-2,11-16H2,(H,31,32,33).
What are the key properties of 1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one?
1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one has a molecular weight of 529.04 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one is sourced from PubChem (CID 46831215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).