2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one

C16H22ClN3O2 — CID 118574153

IUPAC2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one
SMILESCOC(C)(C)CCn1c(C(C)N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C16H22ClN3O2/c1-10(18)14-19-12-7-5-6-11(17)13(12)15(21)20(14)9-8-16(2,3)22-4/h5-7,10H,8-9,18H2,1-4H3
InChIKeyDCPHRUITJWXGFR-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.88
Rot. Bonds5

About 2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one

2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one (PubChem CID 118574153) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one
PubChem CID118574153
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one
SMILESCOC(C)(C)CCn1c(C(C)N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C16H22ClN3O2/c1-10(18)14-19-12-7-5-6-11(17)13(12)15(21)20(14)9-8-16(2,3)22-4/h5-7,10H,8-9,18H2,1-4H3
InChIKeyDCPHRUITJWXGFR-UHFFFAOYSA-N
XLogP2.88
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-aminoethyl)-5-chloro-3-(2-ethoxyethyl)quinazolin-4-one
CID 118573947
3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]-N,N-dimethylpropanamide
CID 118574062
2-(1-aminoethyl)-5-chloro-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 155000155
2-(1-aminoethyl)-5-chloro-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 118573634
3-amino-2-(1-aminoethyl)-5-chloroquinazolin-4-one
CID 123454317
2-(1-aminoethyl)-5-chloro-3-(1H-1,2,4-triazol-5-ylmethyl)quinazolin-4-one
CID 118573848
tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 118574036
tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573618
2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one
CID 118572548
tert-butyl N-[(1S)-1-[5-chloro-3-[2-(dimethylamino)ethyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 154441345
tert-butyl N-[3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573714
3-(2-aminoethyl)-2,5-dichloroquinazolin-4-one
CID 117263724

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one?
The IUPAC name of 2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one (CID 118574153) is 2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one is COC(C)(C)CCn1c(C(C)N)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one?
The InChIKey is DCPHRUITJWXGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-10(18)14-19-12-7-5-6-11(17)13(12)15(21)20(14)9-8-16(2,3)22-4/h5-7,10H,8-9,18H2,1-4H3.
What are the key properties of 2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one?
2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one has a molecular weight of 323.82 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one is sourced from PubChem (CID 118574153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).