7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione

C12H14ClN3O2 — CID 117263030

IUPAC7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione
SMILESCNCCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C12H14ClN3O2/c1-14-5-2-6-16-11(17)9-4-3-8(13)7-10(9)15-12(16)18/h3-4,7,14H,2,5-6H2,1H3,(H,15,18)
InChIKeyPSWZBBNBSBEUDR-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.95
Rot. Bonds4

About 7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione

7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione (PubChem CID 117263030) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione
PubChem CID117263030
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione
SMILESCNCCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C12H14ClN3O2/c1-14-5-2-6-16-11(17)9-4-3-8(13)7-10(9)15-12(16)18/h3-4,7,14H,2,5-6H2,1H3,(H,15,18)
InChIKeyPSWZBBNBSBEUDR-UHFFFAOYSA-N
XLogP0.95
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.95
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

7-methyl-3-[2-(methylamino)ethyl]-1H-quinazoline-2,4-dione
CID 117262974
2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide
CID 167825587
7-chloro-3-(2-oxopropyl)-1H-quinazoline-2,4-dione
CID 117262781
7-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]-1H-quinazoline-2,4-dione
CID 118499608
6-chloro-3-ethyl-1H-quinazoline-2,4-dione
CID 94075078
7-chloro-3-propan-2-yl-1H-quinazoline-2,4-dione
CID 117261622
methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091982
7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione
CID 154768685
7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 2412469
3-[2-(2,4-dichlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 90735232
3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate
CID 21424816
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 121020861

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione (CID 117263030) is 7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione is CNCCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione?
The InChIKey is PSWZBBNBSBEUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-14-5-2-6-16-11(17)9-4-3-8(13)7-10(9)15-12(16)18/h3-4,7,14H,2,5-6H2,1H3,(H,15,18).
What are the key properties of 7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione?
7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione has a molecular weight of 267.72 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[3-(methylamino)propyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117263030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).