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

C11H9Cl2FN4 — CID 80832311

IUPAC5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cl)c(NCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H9Cl2FN4/c12-7-3-6(1-2-9(7)14)4-16-10-8(13)5-17-11(15)18-10/h1-3,5H,4H2,(H3,15,16,17,18)
InChIKeyBDWUWHICIZBREZ-UHFFFAOYSA-N
MW287.13 g/mol
LogP3.12
Rot. Bonds3

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

5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 80832311) has the molecular formula C11H9Cl2FN4 and a molecular weight of 287.13 g/mol. Its IUPAC name is 5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID80832311
Molecular FormulaC11H9Cl2FN4
Molecular Weight287.13 g/mol
Exact Mass286.02
IUPAC Name5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cl)c(NCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H9Cl2FN4/c12-7-3-6(1-2-9(7)14)4-16-10-8(13)5-17-11(15)18-10/h1-3,5H,4H2,(H3,15,16,17,18)
InChIKeyBDWUWHICIZBREZ-UHFFFAOYSA-N
XLogP3.12
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 80790786
3,5,6-trichloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 102750986
2-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,5-diamine
CID 62539567
2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine
CID 173130432
5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 80765163
5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80805633
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylquinoxalin-2-amine
CID 62537479
2-N-[(3-chloro-4-fluorophenyl)methyl]-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80832000
6-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,6-diamine
CID 80647965
3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide
CID 62683624
5-bromo-6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
CID 114071730
5-chloro-4-N-(2-fluoroethyl)pyrimidine-2,4-diamine
CID 130505088

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine (CID 80832311) is 5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine is Nc1ncc(Cl)c(NCc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is BDWUWHICIZBREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FN4/c12-7-3-6(1-2-9(7)14)4-16-10-8(13)5-17-11(15)18-10/h1-3,5H,4H2,(H3,15,16,17,18).
What are the key properties of 5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 287.13 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80832311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).