3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione

C27H45N3O2 — CID 14393061

IUPAC3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione
SMILESCCCCCCCCCCCCCCCCCCNc1ccc2c(=O)n(C)c(=O)[nH]c2c1
InChIInChI=1S/C27H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-23-19-20-24-25(22-23)29-27(32)30(2)26(24)31/h19-20,22,28H,3-18,21H2,1-2H3,(H,29,32)
InChIKeyCKYDVXNXAZPBBM-UHFFFAOYSA-N
MW443.68 g/mol
LogP6.90
Rot. Bonds18

About 3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione

3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione (PubChem CID 14393061) has the molecular formula C27H45N3O2 and a molecular weight of 443.68 g/mol. Its IUPAC name is 3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione
PubChem CID14393061
Molecular FormulaC27H45N3O2
Molecular Weight443.68 g/mol
Exact Mass443.35
IUPAC Name3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione
SMILESCCCCCCCCCCCCCCCCCCNc1ccc2c(=O)n(C)c(=O)[nH]c2c1
InChIInChI=1S/C27H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-23-19-20-24-25(22-23)29-27(32)30(2)26(24)31/h19-20,22,28H,3-18,21H2,1-2H3,(H,29,32)
InChIKeyCKYDVXNXAZPBBM-UHFFFAOYSA-N
XLogP6.90
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(heptylamino)-2-methylisoindole-1,3-dione
CID 14911571
5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione
CID 10409207
6-(dodecylamino)-3-methyl-1H-pyrimidine-2,4-dione
CID 12782102
3-N,10-N-didodecylpicene-3,10-diamine
CID 58426475
5-(butylamino)-2-methylisoindole-1,3-dione
CID 14911570
3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
CID 22642147
5-(heptylamino)-1-methylpyridin-2-one
CID 60930783
N-heptyl-3,4-dimethylaniline
CID 43129292
4-fluoro-N-heptylaniline
CID 43129312
7-(butylamino)-2-methylisoquinolin-1-one
CID 166187963
6-(dodecylamino)-1H-quinoxalin-2-one
CID 141254656
N-[(2,4-difluorophenyl)methyl]formamide;ethene;6-fluoro-3-methyl-1H-quinazoline-2,4-dione;N-methylpentan-1-amine
CID 177351791

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione (CID 14393061) is 3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione is CCCCCCCCCCCCCCCCCCNc1ccc2c(=O)n(C)c(=O)[nH]c2c1.
What is the InChIKey of 3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione?
The InChIKey is CKYDVXNXAZPBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-23-19-20-24-25(22-23)29-27(32)30(2)26(24)31/h19-20,22,28H,3-18,21H2,1-2H3,(H,29,32).
What are the key properties of 3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione?
3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione has a molecular weight of 443.68 g/mol, XLogP of 6.90, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(octadecylamino)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 14393061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).