6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione

C34H46N6O4 — CID 158247867

IUPAC6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione
SMILESCC(C)C1CCC(n2c(=O)[nH]c3ccc(N)cc3c2=O)CC1.CC(C)C1CCC(n2c(=O)[nH]c3ccc(N)cc3c2=O)CC1
InChIInChI=1S/2C17H23N3O2/c2*1-10(2)11-3-6-13(7-4-11)20-16(21)14-9-12(18)5-8-15(14)19-17(20)22/h2*5,8-11,13H,3-4,6-7,18H2,1-2H3,(H,19,22)
InChIKeyGGIRMKMOLXPHKD-UHFFFAOYSA-N
MW602.78 g/mol
LogP5.32
Rot. Bonds4

About 6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione

6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione (PubChem CID 158247867) has the molecular formula C34H46N6O4 and a molecular weight of 602.78 g/mol. Its IUPAC name is 6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione
PubChem CID158247867
Molecular FormulaC34H46N6O4
Molecular Weight602.78 g/mol
Exact Mass602.36
IUPAC Name6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione
SMILESCC(C)C1CCC(n2c(=O)[nH]c3ccc(N)cc3c2=O)CC1.CC(C)C1CCC(n2c(=O)[nH]c3ccc(N)cc3c2=O)CC1
InChIInChI=1S/2C17H23N3O2/c2*1-10(2)11-3-6-13(7-4-11)20-16(21)14-9-12(18)5-8-15(14)19-17(20)22/h2*5,8-11,13H,3-4,6-7,18H2,1-2H3,(H,19,22)
InChIKeyGGIRMKMOLXPHKD-UHFFFAOYSA-N
XLogP5.32
TPSA161.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588926
3-cyclopropyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261419
3-(azetidin-3-yl)-6-methyl-1H-quinazoline-2,4-dione
CID 117262472
6-chloro-3-cyclobutyl-1H-quinazoline-2,4-dione
CID 117261427
3-cyclohexyl-6-hydroxy-1H-quinazoline-2,4-dione
CID 117261439
6-chloro-3-(1-methylpiperidin-4-yl)-1H-quinazoline-2,4-dione
CID 117261256
N-(3-cyclopentyl-2,4-dioxo-1H-quinazolin-6-yl)acetamide
CID 155533320
6-methoxy-3-(1-methylpiperidin-4-yl)-1H-quinazoline-2,4-dione
CID 117261267
3-cyclopropyl-7-hydroxy-1H-quinazoline-2,4-dione
CID 117261706
3-cyclooctyl-1H-quinazoline-2,4-dione
CID 47148765
3-cyclopentyl-7-methyl-1H-quinazoline-2,4-dione
CID 117261716
6-chloro-3-pyrrolidin-3-yl-1H-quinazoline-2,4-dione
CID 117261221

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione (CID 158247867) is 6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione is CC(C)C1CCC(n2c(=O)[nH]c3ccc(N)cc3c2=O)CC1.CC(C)C1CCC(n2c(=O)[nH]c3ccc(N)cc3c2=O)CC1.
What is the InChIKey of 6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione?
The InChIKey is GGIRMKMOLXPHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H23N3O2/c2*1-10(2)11-3-6-13(7-4-11)20-16(21)14-9-12(18)5-8-15(14)19-17(20)22/h2*5,8-11,13H,3-4,6-7,18H2,1-2H3,(H,19,22).
What are the key properties of 6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione?
6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione has a molecular weight of 602.78 g/mol, XLogP of 5.32, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 158247867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).