4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde

C14H13ClN4O — CID 87670630

IUPAC4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde
SMILESO=Cc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1
InChIInChI=1S/C14H13ClN4O/c15-12-7-16-14(19-13(12)17-10-5-6-10)18-11-3-1-9(8-20)2-4-11/h1-4,7-8,10H,5-6H2,(H2,16,17,18,19)
InChIKeyGCQHIZNOGIXTFC-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.26
Rot. Bonds5

About 4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde

4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde (PubChem CID 87670630) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde.

Molecular Properties

Compound Name4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde
PubChem CID87670630
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde
SMILESO=Cc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1
InChIInChI=1S/C14H13ClN4O/c15-12-7-16-14(19-13(12)17-10-5-6-10)18-11-3-1-9(8-20)2-4-11/h1-4,7-8,10H,5-6H2,(H2,16,17,18,19)
InChIKeyGCQHIZNOGIXTFC-UHFFFAOYSA-N
XLogP3.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
CID 87314057
4-(cyclopropylamino)benzaldehyde
CID 83815728
2-chloro-N-cyclopropyl-5-(trifluoromethyl)pyrimidin-4-amine;4-N-cyclopropyl-2-N-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905687
2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol
CID 155463496
5-chloro-4-N-(1,1-dioxothian-4-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80789758
3-[[2-(4-formylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(1-methylcyclopropyl)cyclobutane-1-carboxamide
CID 143578289
(2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 67217910
2,5-dichloro-N-cyclopentylpyrimidin-4-amine
CID 79633393
1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone
CID 67678495
4-(cyclobutylamino)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 58014750
4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118390103
5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-cyclopropyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 126665351

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde?
The IUPAC name of 4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde (CID 87670630) is 4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde.
What is the SMILES notation for 4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde?
The canonical SMILES for 4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde is O=Cc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1.
What is the InChIKey of 4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde?
The InChIKey is GCQHIZNOGIXTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c15-12-7-16-14(19-13(12)17-10-5-6-10)18-11-3-1-9(8-20)2-4-11/h1-4,7-8,10H,5-6H2,(H2,16,17,18,19).
What are the key properties of 4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde?
4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde has a molecular weight of 288.74 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde is sourced from PubChem (CID 87670630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).