4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde

C13H11ClFN3O — CID 80732223

IUPAC4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCc2cccc(F)c2)n1
InChIInChI=1S/C13H11ClFN3O/c1-8-17-12(14)11(7-19)13(18-8)16-6-9-3-2-4-10(15)5-9/h2-5,7H,6H2,1H3,(H,16,17,18)
InChIKeyAMUVMIWKVOMGIV-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.00
Rot. Bonds4

About 4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80732223) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is 4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID80732223
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCc2cccc(F)c2)n1
InChIInChI=1S/C13H11ClFN3O/c1-8-17-12(14)11(7-19)13(18-8)16-6-9-3-2-4-10(15)5-9/h2-5,7H,6H2,1H3,(H,16,17,18)
InChIKeyAMUVMIWKVOMGIV-UHFFFAOYSA-N
XLogP3.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.00
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-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80731652
N-[(3-fluorophenyl)methyl]-2-methylquinazolin-4-amine
CID 69221219
[3-[[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 106197097
4-chloro-2-methyl-6-[(5-methyl-1,3-oxazol-2-yl)methylamino]pyrimidine-5-carbaldehyde
CID 106375447
6-chloro-2-cyclopropyl-N-[(3-fluorophenyl)methyl]-5-methylpyrimidin-4-amine
CID 80970425
3,5-dichloro-6-N-[(3-fluorophenyl)methyl]pyridine-2,6-diamine
CID 102755761
2-chloro-5-fluoro-N-[(3-fluorophenyl)methyl]pyrimidin-4-amine
CID 79080713
4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80726063
4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde
CID 106842900
6-chloro-4-N-[(3-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 14022412
N-[(3-fluorophenyl)methyl]-3-methyl-1,2,4-oxadiazol-5-amine
CID 115777289
3-N-[(3-fluorophenyl)methyl]quinoxaline-2,3-diamine
CID 102983663

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde (CID 80732223) is 4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCc2cccc(F)c2)n1.
What is the InChIKey of 4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is AMUVMIWKVOMGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c1-8-17-12(14)11(7-19)13(18-8)16-6-9-3-2-4-10(15)5-9/h2-5,7H,6H2,1H3,(H,16,17,18).
What are the key properties of 4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 279.70 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(3-fluorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).