2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine

C14H16Cl2N4 — CID 112883132

IUPAC2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H16Cl2N4/c1-2-3-8-17-14-18-9-7-12(20-14)19-13-10(15)5-4-6-11(13)16/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19,20)
InChIKeyKNMIJGZUGZZTEB-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.74
Rot. Bonds6

About 2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine

2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine (PubChem CID 112883132) has the molecular formula C14H16Cl2N4 and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine
PubChem CID112883132
Molecular FormulaC14H16Cl2N4
Molecular Weight311.22 g/mol
Exact Mass310.08
IUPAC Name2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H16Cl2N4/c1-2-3-8-17-14-18-9-7-12(20-14)19-13-10(15)5-4-6-11(13)16/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19,20)
InChIKeyKNMIJGZUGZZTEB-UHFFFAOYSA-N
XLogP4.74
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(2,3-dichlorophenyl)-2-N-pentylpyrimidine-2,4-diamine
CID 112900546
2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine
CID 112883085
2-N-butyl-4-N-(2,6-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112908448
4-N-(2,3-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80754827
4-N-(2-chlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 84501147
4-N-(2,6-dichlorophenyl)-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112925569
2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883113
2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112883014
2-N-butyl-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112883088
2-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883114
4-N-benzyl-2-N-butylpyrimidine-2,4-diamine
CID 112883005
4-N-(2,6-dichlorophenyl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112901361

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine (CID 112883132) is 2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine is CCCCNc1nccc(Nc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is KNMIJGZUGZZTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4/c1-2-3-8-17-14-18-9-7-12(20-14)19-13-10(15)5-4-6-11(13)16/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine?
2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 311.22 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112883132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).