8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde

C18H22ClN3O2 — CID 137220703

IUPAC8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde
SMILESCCCCC1CN(C=O)Cc2c1nc(C1C=CC(Cl)=CC1)[nH]c2=O
InChIInChI=1S/C18H22ClN3O2/c1-2-3-4-13-9-22(11-23)10-15-16(13)20-17(21-18(15)24)12-5-7-14(19)8-6-12/h5,7-8,11-13H,2-4,6,9-10H2,1H3,(H,20,21,24)
InChIKeySEUFYAWRLWQWNB-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.18
Rot. Bonds5

About 8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde

8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde (PubChem CID 137220703) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde
PubChem CID137220703
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde
SMILESCCCCC1CN(C=O)Cc2c1nc(C1C=CC(Cl)=CC1)[nH]c2=O
InChIInChI=1S/C18H22ClN3O2/c1-2-3-4-13-9-22(11-23)10-15-16(13)20-17(21-18(15)24)12-5-7-14(19)8-6-12/h5,7-8,11-13H,2-4,6,9-10H2,1H3,(H,20,21,24)
InChIKeySEUFYAWRLWQWNB-UHFFFAOYSA-N
XLogP3.18
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde (CID 137220703) is 8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde is CCCCC1CN(C=O)Cc2c1nc(C1C=CC(Cl)=CC1)[nH]c2=O.
What is the InChIKey of 8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is SEUFYAWRLWQWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-2-3-4-13-9-22(11-23)10-15-16(13)20-17(21-18(15)24)12-5-7-14(19)8-6-12/h5,7-8,11-13H,2-4,6,9-10H2,1H3,(H,20,21,24).
What are the key properties of 8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde?
8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 347.85 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2-(4-chlorocyclohexa-2,4-dien-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 137220703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).