4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine

C12H11ClFN5O — CID 73406992

IUPAC4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
SMILESCON=Cc1c(N)ncnc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN5O/c1-20-18-5-8-11(15)16-6-17-12(8)19-7-2-3-10(14)9(13)4-7/h2-6H,1H3,(H3,15,16,17,19)
InChIKeyLIQFDQDQUXXTBU-UHFFFAOYSA-N
MW295.71 g/mol
LogP2.58
Rot. Bonds4

About 4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine (PubChem CID 73406992) has the molecular formula C12H11ClFN5O and a molecular weight of 295.71 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
PubChem CID73406992
Molecular FormulaC12H11ClFN5O
Molecular Weight295.71 g/mol
Exact Mass295.06
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
SMILESCON=Cc1c(N)ncnc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN5O/c1-20-18-5-8-11(15)16-6-17-12(8)19-7-2-3-10(14)9(13)4-7/h2-6H,1H3,(H3,15,16,17,19)
InChIKeyLIQFDQDQUXXTBU-UHFFFAOYSA-N
XLogP2.58
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 59011917
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
CID 73407059
5-(methoxyiminomethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-4,6-diamine
CID 73406972
5-(methoxyiminomethyl)-4-N-(3-methyl-4-pyridin-3-yloxyphenyl)pyrimidine-4,6-diamine
CID 73407016
5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 138567565
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153095
6-[(2,5-dichlorophenyl)methoxy]-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine
CID 59003803
6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152959
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136830

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine (CID 73406992) is 4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine is CON=Cc1c(N)ncnc1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine?
The InChIKey is LIQFDQDQUXXTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN5O/c1-20-18-5-8-11(15)16-6-17-12(8)19-7-2-3-10(14)9(13)4-7/h2-6H,1H3,(H3,15,16,17,19).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine has a molecular weight of 295.71 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 73406992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).