1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea

C24H28N4O5S — CID 87714807

IUPAC1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea
SMILESCOc1cc2ncnc(SNC(=O)Nc3c(C)cccc3C)c2cc1OCC1COC(C)(C)O1
InChIInChI=1S/C24H28N4O5S/c1-14-7-6-8-15(2)21(14)27-23(29)28-34-22-17-9-20(19(30-5)10-18(17)25-13-26-22)31-11-16-12-32-24(3,4)33-16/h6-10,13,16H,11-12H2,1-5H3,(H2,27,28,29)
InChIKeyCJKSXBGEJLFTCL-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.61
Rot. Bonds7

About 1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea

1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea (PubChem CID 87714807) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea
PubChem CID87714807
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea
SMILESCOc1cc2ncnc(SNC(=O)Nc3c(C)cccc3C)c2cc1OCC1COC(C)(C)O1
InChIInChI=1S/C24H28N4O5S/c1-14-7-6-8-15(2)21(14)27-23(29)28-34-22-17-9-20(19(30-5)10-18(17)25-13-26-22)31-11-16-12-32-24(3,4)33-16/h6-10,13,16H,11-12H2,1-5H3,(H2,27,28,29)
InChIKeyCJKSXBGEJLFTCL-UHFFFAOYSA-N
XLogP4.61
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea
CID 87714502
6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyridine-2-carboxylic acid
CID 58477293
3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 87871106
4-ethyl-7-methoxy-6-(oxiran-2-ylmethoxy)quinazoline
CID 12799657
N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 129387400
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 87187452
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridine-4-carboxylic acid
CID 58477311
2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine
CID 22243855
1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea
CID 22243890
4-fluoro-3-[[6-methoxy-7-(oxolan-2-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112194
3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde
CID 59544272
1-(6,7-dimethoxyquinazolin-4-yl)-2-[3-(dimethylamino)propyl]-3-(2,6-dimethylphenyl)guanidine
CID 22243920

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea (CID 87714807) is 1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea is COc1cc2ncnc(SNC(=O)Nc3c(C)cccc3C)c2cc1OCC1COC(C)(C)O1.
What is the InChIKey of 1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea?
The InChIKey is CJKSXBGEJLFTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-14-7-6-8-15(2)21(14)27-23(29)28-34-22-17-9-20(19(30-5)10-18(17)25-13-26-22)31-11-16-12-32-24(3,4)33-16/h6-10,13,16H,11-12H2,1-5H3,(H2,27,28,29).
What are the key properties of 1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea?
1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea has a molecular weight of 484.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-methoxyquinazolin-4-yl]sulfanyl-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 87714807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).