4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine

C16H20ClFN4 — CID 112876167

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCCC(C)C)cc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H20ClFN4/c1-10(2)6-7-19-15-9-16(21-11(3)20-15)22-12-4-5-14(18)13(17)8-12/h4-5,8-10H,6-7H2,1-3H3,(H2,19,20,21,22)
InChIKeyNMLKXLYFTNTJPI-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.78
Rot. Bonds6

About 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine (PubChem CID 112876167) has the molecular formula C16H20ClFN4 and a molecular weight of 322.82 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
PubChem CID112876167
Molecular FormulaC16H20ClFN4
Molecular Weight322.82 g/mol
Exact Mass322.14
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCCC(C)C)cc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H20ClFN4/c1-10(2)6-7-19-15-9-16(21-11(3)20-15)22-12-4-5-14(18)13(17)8-12/h4-5,8-10H,6-7H2,1-3H3,(H2,19,20,21,22)
InChIKeyNMLKXLYFTNTJPI-UHFFFAOYSA-N
XLogP4.78
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(3-chloro-4-methylphenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876166
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873963
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874149
4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876232
6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112874922
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870104
6-butan-2-yloxy-N-(3-chloro-4-fluorophenyl)-2-methylpyrimidin-4-amine
CID 167801224
6-N-butyl-4-N-(3,4-dichlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112868007
4-N-(3,4-dichlorophenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80767819
2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112876201
6-N-butyl-4-N-(4-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112867947
6-N-(3-chloro-4-fluorophenyl)-2-methyl-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 112876661

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine (CID 112876167) is 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine is Cc1nc(NCCC(C)C)cc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine?
The InChIKey is NMLKXLYFTNTJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4/c1-10(2)6-7-19-15-9-16(21-11(3)20-15)22-12-4-5-14(18)13(17)8-12/h4-5,8-10H,6-7H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine has a molecular weight of 322.82 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112876167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).