1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea

C24H29N5O5 — CID 136593461

IUPAC1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea
SMILESC/N=C(\C)NC(=O)NCCOc1c(C)cc(-c2nc3cc(OC)cc(OC)c3c(=O)[nH]2)cc1C
InChIInChI=1S/C24H29N5O5/c1-13-9-16(10-14(2)21(13)34-8-7-26-24(31)27-15(3)25-4)22-28-18-11-17(32-5)12-19(33-6)20(18)23(30)29-22/h9-12H,7-8H2,1-6H3,(H,28,29,30)(H2,25,26,27,31)
InChIKeyRFGHXWXLMSEJDL-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.95
Rot. Bonds7

About 1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea

1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea (PubChem CID 136593461) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea.

Molecular Properties

Compound Name1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea
PubChem CID136593461
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea
SMILESC/N=C(\C)NC(=O)NCCOc1c(C)cc(-c2nc3cc(OC)cc(OC)c3c(=O)[nH]2)cc1C
InChIInChI=1S/C24H29N5O5/c1-13-9-16(10-14(2)21(13)34-8-7-26-24(31)27-15(3)25-4)22-28-18-11-17(32-5)12-19(33-6)20(18)23(30)29-22/h9-12H,7-8H2,1-6H3,(H,28,29,30)(H2,25,26,27,31)
InChIKeyRFGHXWXLMSEJDL-UHFFFAOYSA-N
XLogP2.95
TPSA126.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 136642583
3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid
CID 136501064
2-[4-(2-ethoxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 166705083
3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid
CID 164785230
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate
CID 175716467
3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl]propanamide
CID 136611317
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide
CID 176514908
2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 137133602
2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 136659248
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate
CID 142764227
3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 156823805
N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide
CID 166630869

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea?
The IUPAC name of 1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea (CID 136593461) is 1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea.
What is the SMILES notation for 1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea?
The canonical SMILES for 1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea is C/N=C(\C)NC(=O)NCCOc1c(C)cc(-c2nc3cc(OC)cc(OC)c3c(=O)[nH]2)cc1C.
What is the InChIKey of 1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea?
The InChIKey is RFGHXWXLMSEJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-13-9-16(10-14(2)21(13)34-8-7-26-24(31)27-15(3)25-4)22-28-18-11-17(32-5)12-19(33-6)20(18)23(30)29-22/h9-12H,7-8H2,1-6H3,(H,28,29,30)(H2,25,26,27,31).
What are the key properties of 1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea?
1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea has a molecular weight of 467.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea is sourced from PubChem (CID 136593461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).