5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde

C20H21ClN4O2 — CID 118567968

IUPAC5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde
SMILESCc1c(Cl)cccc1C1C=C(NCCc2ccc(O)c(C=O)c2)NC(N)=N1
InChIInChI=1S/C20H21ClN4O2/c1-12-15(3-2-4-16(12)21)17-10-19(25-20(22)24-17)23-8-7-13-5-6-18(27)14(9-13)11-26/h2-6,9-11,17,23,27H,7-8H2,1H3,(H3,22,24,25)
InChIKeyFFNROIZWHICNQZ-UHFFFAOYSA-N
MW384.87 g/mol
LogP2.80
Rot. Bonds6

About 5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde

5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde (PubChem CID 118567968) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde
PubChem CID118567968
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde
SMILESCc1c(Cl)cccc1C1C=C(NCCc2ccc(O)c(C=O)c2)NC(N)=N1
InChIInChI=1S/C20H21ClN4O2/c1-12-15(3-2-4-16(12)21)17-10-19(25-20(22)24-17)23-8-7-13-5-6-18(27)14(9-13)11-26/h2-6,9-11,17,23,27H,7-8H2,1H3,(H3,22,24,25)
InChIKeyFFNROIZWHICNQZ-UHFFFAOYSA-N
XLogP2.80
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloro-2-methylphenyl)-6-N-[2-(2-phenylethylsulfanyl)ethyl]-1,4-dihydropyrimidine-2,6-diamine
CID 118567977
4-(3-chloro-2-methylphenyl)-6-N-[2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1,4-dihydropyrimidine-2,6-diamine
CID 118567898
2-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
CID 118568142
N-[3-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]propyl]methanesulfinimidic acid
CID 118568137
N-[2-(3-formyl-4-hydroxyphenyl)ethyl]-methylboronamidic acid
CID 166045297
[2-[[2-amino-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethylamino] 4-methoxybenzenesulfinate
CID 118567900
2-hydroxy-5-(4-phenylbutyl)benzaldehyde
CID 166610719
5-(2,6-dichlorophenyl)-2-hydroxybenzaldehyde
CID 122358686
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 118559286
magnesium;hydride;2-hydroxy-5-nonylbenzaldehyde
CID 174742388
2-hydroxy-5-(2-oxopropyl)benzaldehyde
CID 130776393

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde?
The IUPAC name of 5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde (CID 118567968) is 5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde is Cc1c(Cl)cccc1C1C=C(NCCc2ccc(O)c(C=O)c2)NC(N)=N1.
What is the InChIKey of 5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde?
The InChIKey is FFNROIZWHICNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-12-15(3-2-4-16(12)21)17-10-19(25-20(22)24-17)23-8-7-13-5-6-18(27)14(9-13)11-26/h2-6,9-11,17,23,27H,7-8H2,1H3,(H3,22,24,25).
What are the key properties of 5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde?
5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde has a molecular weight of 384.87 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-amino-4-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]amino]ethyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 118567968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).