1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea

C24H21ClN6O5 — CID 146403799

IUPAC1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(Nc3ncnc4cc(OC)c5c(c34)OCCO5)cc2Cl)ccn1
InChIInChI=1S/C24H21ClN6O5/c1-33-18-11-17-20(22-21(18)35-7-8-36-22)23(28-12-27-17)29-13-3-4-16(15(25)9-13)31-24(32)30-14-5-6-26-19(10-14)34-2/h3-6,9-12H,7-8H2,1-2H3,(H,27,28,29)(H2,26,30,31,32)
InChIKeyVNRJLKWUPUMOSK-UHFFFAOYSA-N
MW508.92 g/mol
LogP4.85
Rot. Bonds6

About 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea

1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea (PubChem CID 146403799) has the molecular formula C24H21ClN6O5 and a molecular weight of 508.92 g/mol. Its IUPAC name is 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea
PubChem CID146403799
Molecular FormulaC24H21ClN6O5
Molecular Weight508.92 g/mol
Exact Mass508.13
IUPAC Name1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(Nc3ncnc4cc(OC)c5c(c34)OCCO5)cc2Cl)ccn1
InChIInChI=1S/C24H21ClN6O5/c1-33-18-11-17-20(22-21(18)35-7-8-36-22)23(28-12-27-17)29-13-3-4-16(15(25)9-13)31-24(32)30-14-5-6-26-19(10-14)34-2/h3-6,9-12H,7-8H2,1-2H3,(H,27,28,29)(H2,26,30,31,32)
InChIKeyVNRJLKWUPUMOSK-UHFFFAOYSA-N
XLogP4.85
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.92
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea with MolForge

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Related Compounds

Gefitinib
CID 123631
Sapitinib
CID 11488320
Krn-633
CID 9549295
M-475271
CID 5330175
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 5329035
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-{2-[2-(morpholin-4-yl)ethoxy]ethoxy}quinazolin-4-amine
CID 5329022
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-amine
CID 5329024
Anilinoquinazoline deriv. 28
CID 5329026
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329041
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329047
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine
CID 5329052
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-{[(3R)-1-methylpiperidin-3-yl]methoxy}quinazolin-4-amine
CID 5329055

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea?
The IUPAC name of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea (CID 146403799) is 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea.
What is the SMILES notation for 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea?
The canonical SMILES for 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea is COc1cc(NC(=O)Nc2ccc(Nc3ncnc4cc(OC)c5c(c34)OCCO5)cc2Cl)ccn1.
What is the InChIKey of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea?
The InChIKey is VNRJLKWUPUMOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O5/c1-33-18-11-17-20(22-21(18)35-7-8-36-22)23(28-12-27-17)29-13-3-4-16(15(25)9-13)31-24(32)30-14-5-6-26-19(10-14)34-2/h3-6,9-12H,7-8H2,1-2H3,(H,27,28,29)(H2,26,30,31,32).
What are the key properties of 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea?
1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea has a molecular weight of 508.92 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea is sourced from PubChem (CID 146403799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).