6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline

C13H17ClN2O2 — CID 121481656

IUPAC6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline
SMILESCCCCOc1cc2c(cc1OC)NC=NC2Cl
InChIInChI=1S/C13H17ClN2O2/c1-3-4-5-18-12-6-9-10(7-11(12)17-2)15-8-16-13(9)14/h6-8,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyJGCWDAHBSFMVEJ-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.57
Rot. Bonds5

About 6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline

6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline (PubChem CID 121481656) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline.

Molecular Properties

Compound Name6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline
PubChem CID121481656
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline
SMILESCCCCOc1cc2c(cc1OC)NC=NC2Cl
InChIInChI=1S/C13H17ClN2O2/c1-3-4-5-18-12-6-9-10(7-11(12)17-2)15-8-16-13(9)14/h6-8,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyJGCWDAHBSFMVEJ-UHFFFAOYSA-N
XLogP3.57
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6,7-bis(2-methoxyethoxy)-1,4-dihydroquinazoline-4-carbaldehyde
CID 174772296
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
nonan-5-yl N-[2-chloro-4-[(6,7-dimethoxy-1,4-dihydroquinazolin-4-yl)oxy]phenyl]carbamate
CID 58738985
(6aS,8R)-2-butoxy-8-hydroxy-3-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 90433222
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
[dihydroxy-[3-(6,7,10,11-tetrabutoxy-3-methoxytriphenylen-2-yl)oxypropyl]silyl]oxy-dihydroxy-[3-(6,7,10,11-tetrabutoxy-3-methoxytriphenylen-2-yl)oxypropyl]silane
CID 11593392
2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118
4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
(4-butoxy-3-methoxyphenyl)methylazanium
CID 7139463
7-(2-bromo-4-butoxy-5-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4233862
7-butoxy-6-methoxyquinoline
CID 161197918
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline?
The IUPAC name of 6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline (CID 121481656) is 6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline.
What is the SMILES notation for 6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline?
The canonical SMILES for 6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline is CCCCOc1cc2c(cc1OC)NC=NC2Cl.
What is the InChIKey of 6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline?
The InChIKey is JGCWDAHBSFMVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-3-4-5-18-12-6-9-10(7-11(12)17-2)15-8-16-13(9)14/h6-8,13H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline?
6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline has a molecular weight of 268.74 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-4-chloro-7-methoxy-1,4-dihydroquinazoline is sourced from PubChem (CID 121481656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).