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

C25H33N5O2 — CID 135449474

IUPAC1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
SMILESCc1cccc(C)c1NC(=O)N(CCCCCCN)C(C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H33N5O2/c1-17-11-10-12-18(2)22(17)28-25(32)30(16-9-5-4-8-15-26)19(3)23-27-21-14-7-6-13-20(21)24(31)29-23/h6-7,10-14,19H,4-5,8-9,15-16,26H2,1-3H3,(H,28,32)(H,27,29,31)
InChIKeySBQGCASQFVBPJT-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.65
Rot. Bonds9

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

1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea (PubChem CID 135449474) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
PubChem CID135449474
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
SMILESCc1cccc(C)c1NC(=O)N(CCCCCCN)C(C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H33N5O2/c1-17-11-10-12-18(2)22(17)28-25(32)30(16-9-5-4-8-15-26)19(3)23-27-21-14-7-6-13-20(21)24(31)29-23/h6-7,10-14,19H,4-5,8-9,15-16,26H2,1-3H3,(H,28,32)(H,27,29,31)
InChIKeySBQGCASQFVBPJT-UHFFFAOYSA-N
XLogP4.65
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea with MolForge

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Related Compounds

1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135516976
1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135500162
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-chloro-N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619403
N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619232
N-(6-aminohexyl)-3,5,5-trimethyl-N-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]hexanamide
CID 135533966
1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135517988
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-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135779833
6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium
CID 135622605

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
The IUPAC name of 1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea (CID 135449474) is 1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea.
What is the SMILES notation for 1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
The canonical SMILES for 1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea is Cc1cccc(C)c1NC(=O)N(CCCCCCN)C(C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
The InChIKey is SBQGCASQFVBPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-17-11-10-12-18(2)22(17)28-25(32)30(16-9-5-4-8-15-26)19(3)23-27-21-14-7-6-13-20(21)24(31)29-23/h6-7,10-14,19H,4-5,8-9,15-16,26H2,1-3H3,(H,28,32)(H,27,29,31).
What are the key properties of 1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea has a molecular weight of 435.57 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea is sourced from PubChem (CID 135449474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).