1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane

C29H33N5O4 — CID 143371154

IUPAC1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane
SMILESCC.COc1cc2ncnc(N3CCC(NC(=O)Nc4ccc(Oc5ccccc5)cc4)C3)c2cc1OC
InChIInChI=1S/C27H27N5O4.C2H6/c1-34-24-14-22-23(15-25(24)35-2)28-17-29-26(22)32-13-12-19(16-32)31-27(33)30-18-8-10-21(11-9-18)36-20-6-4-3-5-7-20;1-2/h3-11,14-15,17,19H,12-13,16H2,1-2H3,(H2,30,31,33);1-2H3
InChIKeyZIPKJDKEVPWMOJ-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.87
Rot. Bonds7

About 1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane

1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane (PubChem CID 143371154) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane.

Molecular Properties

Compound Name1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane
PubChem CID143371154
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane
SMILESCC.COc1cc2ncnc(N3CCC(NC(=O)Nc4ccc(Oc5ccccc5)cc4)C3)c2cc1OC
InChIInChI=1S/C27H27N5O4.C2H6/c1-34-24-14-22-23(15-25(24)35-2)28-17-29-26(22)32-13-12-19(16-32)31-27(33)30-18-8-10-21(11-9-18)36-20-6-4-3-5-7-20;1-2/h3-11,14-15,17,19H,12-13,16H2,1-2H3,(H2,30,31,33);1-2H3
InChIKeyZIPKJDKEVPWMOJ-UHFFFAOYSA-N
XLogP5.87
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 58770603
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 58738951
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 58739019
4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 10118413
4-(6-methoxy-7-propoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 11752632
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
1-(6,7-dimethoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 58770571
N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-3-yl]-2,2-dimethylpropanamide
CID 163357922
1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea
CID 171350703
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 10166902
(3R,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenylpiperidin-4-ol
CID 69368621
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane?
The IUPAC name of 1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane (CID 143371154) is 1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane.
What is the SMILES notation for 1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane?
The canonical SMILES for 1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane is CC.COc1cc2ncnc(N3CCC(NC(=O)Nc4ccc(Oc5ccccc5)cc4)C3)c2cc1OC.
What is the InChIKey of 1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane?
The InChIKey is ZIPKJDKEVPWMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4.C2H6/c1-34-24-14-22-23(15-25(24)35-2)28-17-29-26(22)32-13-12-19(16-32)31-27(33)30-18-8-10-21(11-9-18)36-20-6-4-3-5-7-20;1-2/h3-11,14-15,17,19H,12-13,16H2,1-2H3,(H2,30,31,33);1-2H3.
What are the key properties of 1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane?
1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane has a molecular weight of 515.61 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea;ethane is sourced from PubChem (CID 143371154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).