1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea

C24H31N5O3 — CID 135500162

IUPAC1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
SMILESCOc1cccc(NC(=O)N(CCCCCCN)C(C)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C24H31N5O3/c1-17(22-27-21-13-6-5-12-20(21)23(30)28-22)29(15-8-4-3-7-14-25)24(31)26-18-10-9-11-19(16-18)32-2/h5-6,9-13,16-17H,3-4,7-8,14-15,25H2,1-2H3,(H,26,31)(H,27,28,30)
InChIKeyZKWLMENPBUATHH-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.05
Rot. Bonds10

About 1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea

1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea (PubChem CID 135500162) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
PubChem CID135500162
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
SMILESCOc1cccc(NC(=O)N(CCCCCCN)C(C)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C24H31N5O3/c1-17(22-27-21-13-6-5-12-20(21)23(30)28-22)29(15-8-4-3-7-14-25)24(31)26-18-10-9-11-19(16-18)32-2/h5-6,9-13,16-17H,3-4,7-8,14-15,25H2,1-2H3,(H,26,31)(H,27,28,30)
InChIKeyZKWLMENPBUATHH-UHFFFAOYSA-N
XLogP4.05
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135449474
1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135516976
1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135517988
N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619232
N-(6-aminohexyl)-3-chloro-N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619403
N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclopentanecarboxamide
CID 135619367
(E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
CID 135622575
N-(6-aminohexyl)-3,5,5-trimethyl-N-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]hexanamide
CID 135533966
N-(6-aminohexyl)-4-hexyl-N-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135542785
6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium
CID 135772103
1-cyclopentyl-3-(3-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135429176
1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea
CID 3985604

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
The IUPAC name of 1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea (CID 135500162) is 1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea.
What is the SMILES notation for 1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
The canonical SMILES for 1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea is COc1cccc(NC(=O)N(CCCCCCN)C(C)c2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
The InChIKey is ZKWLMENPBUATHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-17(22-27-21-13-6-5-12-20(21)23(30)28-22)29(15-8-4-3-7-14-25)24(31)26-18-10-9-11-19(16-18)32-2/h5-6,9-13,16-17H,3-4,7-8,14-15,25H2,1-2H3,(H,26,31)(H,27,28,30).
What are the key properties of 1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea has a molecular weight of 437.54 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea is sourced from PubChem (CID 135500162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).