4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde

C14H14ClN3O2 — CID 66368396

IUPAC4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde
SMILESCCCOc1ccc(Nc2ncnc(Cl)c2C=O)cc1
InChIInChI=1S/C14H14ClN3O2/c1-2-7-20-11-5-3-10(4-6-11)18-14-12(8-19)13(15)16-9-17-14/h3-6,8-9H,2,7H2,1H3,(H,16,17,18)
InChIKeyZWHSBEBQSKQFRL-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.47
Rot. Bonds6

About 4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde

4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde (PubChem CID 66368396) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde
PubChem CID66368396
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde
SMILESCCCOc1ccc(Nc2ncnc(Cl)c2C=O)cc1
InChIInChI=1S/C14H14ClN3O2/c1-2-7-20-11-5-3-10(4-6-11)18-14-12(8-19)13(15)16-9-17-14/h3-6,8-9H,2,7H2,1H3,(H,16,17,18)
InChIKeyZWHSBEBQSKQFRL-UHFFFAOYSA-N
XLogP3.47
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde
CID 66366113
4-chloro-6-(pentylamino)pyrimidine-5-carbaldehyde
CID 66368178
4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde
CID 66366312
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
5-chloro-3-fluoro-N-(4-propoxyphenyl)pyridin-2-amine
CID 79727989
7,8-dimethoxy-N-(4-propoxyphenyl)quinazolin-4-amine
CID 110434470
4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 66368177
3-N-(4-propoxyphenyl)pyrazine-2,3-diamine
CID 102986304
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
5-chloro-2-N-methyl-4-N-(4-propoxyphenyl)pyrimidine-2,4-diamine
CID 80826861
2,6-dichloro-1-N-(4-propoxyphenyl)benzene-1,4-diamine
CID 106890306
4-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19148675

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde (CID 66368396) is 4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde is CCCOc1ccc(Nc2ncnc(Cl)c2C=O)cc1.
What is the InChIKey of 4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde?
The InChIKey is ZWHSBEBQSKQFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-2-7-20-11-5-3-10(4-6-11)18-14-12(8-19)13(15)16-9-17-14/h3-6,8-9H,2,7H2,1H3,(H,16,17,18).
What are the key properties of 4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde?
4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde has a molecular weight of 291.74 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66368396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).