1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea

C31H35ClN6O4 — CID 134140064

IUPAC1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCOc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H35ClN6O4/c1-20-5-6-22(15-21(20)2)36-31(39)37-26-8-7-23(16-25(26)32)35-30-24-17-28(40-3)29(18-27(24)33-19-34-30)42-12-4-9-38-10-13-41-14-11-38/h5-8,15-19H,4,9-14H2,1-3H3,(H,33,34,35)(H2,36,37,39)
InChIKeyNQDPHKGACCXMEJ-UHFFFAOYSA-N
MW591.11 g/mol
LogP6.40
Rot. Bonds10

About 1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea

1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 134140064) has the molecular formula C31H35ClN6O4 and a molecular weight of 591.11 g/mol. Its IUPAC name is 1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
PubChem CID134140064
Molecular FormulaC31H35ClN6O4
Molecular Weight591.11 g/mol
Exact Mass590.24
IUPAC Name1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCOc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H35ClN6O4/c1-20-5-6-22(15-21(20)2)36-31(39)37-26-8-7-23(16-25(26)32)35-30-24-17-28(40-3)29(18-27(24)33-19-34-30)42-12-4-9-38-10-13-41-14-11-38/h5-8,15-19H,4,9-14H2,1-3H3,(H,33,34,35)(H2,36,37,39)
InChIKeyNQDPHKGACCXMEJ-UHFFFAOYSA-N
XLogP6.40
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.11
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea (CID 134140064) is 1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea is COc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is NQDPHKGACCXMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O4/c1-20-5-6-22(15-21(20)2)36-31(39)37-26-8-7-23(16-25(26)32)35-30-24-17-28(40-3)29(18-27(24)33-19-34-30)42-12-4-9-38-10-13-41-14-11-38/h5-8,15-19H,4,9-14H2,1-3H3,(H,33,34,35)(H2,36,37,39).
What are the key properties of 1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 591.11 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 134140064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).