4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde

C12H8ClF2N3O — CID 66366956

IUPAC4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCc1cc(F)ccc1F
InChIInChI=1S/C12H8ClF2N3O/c13-11-9(5-19)12(18-6-17-11)16-4-7-3-8(14)1-2-10(7)15/h1-3,5-6H,4H2,(H,16,17,18)
InChIKeyLWWGURIVCCTUGZ-UHFFFAOYSA-N
MW283.67 g/mol
LogP2.83
Rot. Bonds4

About 4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde

4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde (PubChem CID 66366956) has the molecular formula C12H8ClF2N3O and a molecular weight of 283.67 g/mol. Its IUPAC name is 4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde
PubChem CID66366956
Molecular FormulaC12H8ClF2N3O
Molecular Weight283.67 g/mol
Exact Mass283.03
IUPAC Name4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCc1cc(F)ccc1F
InChIInChI=1S/C12H8ClF2N3O/c13-11-9(5-19)12(18-6-17-11)16-4-7-3-8(14)1-2-10(7)15/h1-3,5-6H,4H2,(H,16,17,18)
InChIKeyLWWGURIVCCTUGZ-UHFFFAOYSA-N
XLogP2.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 52.83
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

6-chloro-N-[(2,5-difluorophenyl)methyl]-5-propylpyrimidin-4-amine
CID 63790853
N-[(2,5-difluorophenyl)methyl]quinazolin-4-amine
CID 63373228
4-chloro-6-[[2-(ethoxymethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde
CID 106192866
4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde
CID 106193137
4-chloro-6-[(5-methylfuran-2-yl)methylamino]pyrimidine-5-carbaldehyde
CID 66369011
N-[(2,5-difluorophenyl)methyl]-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80907475
N-[(2,5-difluorophenyl)methyl]-3,5-difluoropyridin-2-amine
CID 112675874
N-[(5-bromo-2-fluorophenyl)methyl]-6-chloro-5-ethylpyrimidin-4-amine
CID 106194274
5-chloro-N-[(2,5-difluorophenyl)methyl]pyridin-2-amine
CID 55235504
4-chloro-6-(pentylamino)pyrimidine-5-carbaldehyde
CID 66368178
4-chloro-6-[2-(2-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 79756018
5-bromo-2-chloro-N-[(2,5-difluorophenyl)methyl]pyridin-3-amine
CID 114051986

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde (CID 66366956) is 4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCc1cc(F)ccc1F.
What is the InChIKey of 4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde?
The InChIKey is LWWGURIVCCTUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N3O/c13-11-9(5-19)12(18-6-17-11)16-4-7-3-8(14)1-2-10(7)15/h1-3,5-6H,4H2,(H,16,17,18).
What are the key properties of 4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde has a molecular weight of 283.67 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2,5-difluorophenyl)methylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66366956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).