4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine

C17H13Cl2FN4 — CID 112891626

IUPAC4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1ccc(CNc2nccc(Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIInChI=1S/C17H13Cl2FN4/c18-12-7-13(19)9-15(8-12)23-16-5-6-21-17(24-16)22-10-11-1-3-14(20)4-2-11/h1-9H,10H2,(H2,21,22,23,24)
InChIKeyVLAKEASIYIJBES-UHFFFAOYSA-N
MW363.22 g/mol
LogP5.28
Rot. Bonds5

About 4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine

4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112891626) has the molecular formula C17H13Cl2FN4 and a molecular weight of 363.22 g/mol. Its IUPAC name is 4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112891626
Molecular FormulaC17H13Cl2FN4
Molecular Weight363.22 g/mol
Exact Mass362.05
IUPAC Name4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1ccc(CNc2nccc(Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIInChI=1S/C17H13Cl2FN4/c18-12-7-13(19)9-15(8-12)23-16-5-6-21-17(24-16)22-10-11-1-3-14(20)4-2-11/h1-9H,10H2,(H2,21,22,23,24)
InChIKeyVLAKEASIYIJBES-UHFFFAOYSA-N
XLogP5.28
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.22
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891621
4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917733
4-N-(3-bromophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891612
2-N-[(4-fluorophenyl)methyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112891595
4-N-[(4-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891413
4-N-[(4-fluorophenyl)methyl]-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882681
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112882820
4-N-(5-chloro-2-methylphenyl)-2-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112892059
2-N-tert-butyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891399
4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894846
4-N-(3-chlorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897321
3-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 103773172

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine (CID 112891626) is 4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine is Fc1ccc(CNc2nccc(Nc3cc(Cl)cc(Cl)c3)n2)cc1.
What is the InChIKey of 4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is VLAKEASIYIJBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN4/c18-12-7-13(19)9-15(8-12)23-16-5-6-21-17(24-16)22-10-11-1-3-14(20)4-2-11/h1-9H,10H2,(H2,21,22,23,24).
What are the key properties of 4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 363.22 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112891626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).