4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde

C15H16ClN3O — CID 80732797

IUPAC4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCc1cccc(CCNc2nc(C)nc(Cl)c2C=O)c1
InChIInChI=1S/C15H16ClN3O/c1-10-4-3-5-12(8-10)6-7-17-15-13(9-20)14(16)18-11(2)19-15/h3-5,8-9H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyBBIKDPBEWMTRMD-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.21
Rot. Bonds5

About 4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde (PubChem CID 80732797) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde
PubChem CID80732797
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCc1cccc(CCNc2nc(C)nc(Cl)c2C=O)c1
InChIInChI=1S/C15H16ClN3O/c1-10-4-3-5-12(8-10)6-7-17-15-13(9-20)14(16)18-11(2)19-15/h3-5,8-9H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyBBIKDPBEWMTRMD-UHFFFAOYSA-N
XLogP3.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80732223
4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80726063
4-chloro-2-methyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 114186752
4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde
CID 106842900
4-chloro-6-[2-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
CID 106196793
4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80731652
4-chloro-2-methyl-6-[2-(1-methylimidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 80733189
2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
CID 79631877
6-chloro-2-N-[2-(3-methylphenyl)ethyl]pyridine-2,3-diamine
CID 115474071
3-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]propanamide
CID 80732228
4-chloro-6-(2-ethoxyethylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80731663
6-chloro-2-[2-(3-methylphenyl)ethylamino]pyridine-3-carboxylic acid
CID 63537357

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde (CID 80732797) is 4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde is Cc1cccc(CCNc2nc(C)nc(Cl)c2C=O)c1.
What is the InChIKey of 4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde?
The InChIKey is BBIKDPBEWMTRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-10-4-3-5-12(8-10)6-7-17-15-13(9-20)14(16)18-11(2)19-15/h3-5,8-9H,6-7H2,1-2H3,(H,17,18,19).
What are the key properties of 4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde has a molecular weight of 289.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).