6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine

C17H22Cl2N4 — CID 22951024

IUPAC6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine
SMILESCCCCC(CC)Nc1ncnc(-c2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C17H22Cl2N4/c1-3-5-6-12(4-2)23-17-15(20)16(21-10-22-17)13-8-7-11(18)9-14(13)19/h7-10,12H,3-6,20H2,1-2H3,(H,21,22,23)
InChIKeyXTCUIGDVAOWJFJ-UHFFFAOYSA-N
MW353.30 g/mol
LogP5.41
Rot. Bonds7

About 6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine

6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine (PubChem CID 22951024) has the molecular formula C17H22Cl2N4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine
PubChem CID22951024
Molecular FormulaC17H22Cl2N4
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine
SMILESCCCCC(CC)Nc1ncnc(-c2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C17H22Cl2N4/c1-3-5-6-12(4-2)23-17-15(20)16(21-10-22-17)13-8-7-11(18)9-14(13)19/h7-10,12H,3-6,20H2,1-2H3,(H,21,22,23)
InChIKeyXTCUIGDVAOWJFJ-UHFFFAOYSA-N
XLogP5.41
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(1S)-1-cyclopropylpropyl]-6-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 62705821
2-[(5-amino-6-chloropyrimidin-4-yl)amino]decan-1-ol
CID 131878005
5-(2,4-dichlorophenyl)-6-ethyl-3-methoxy-N-pentan-3-ylpyrazin-2-amine
CID 22249149
5-(2,4-dichlorophenyl)-6-methyl-N-pentan-3-ylpyrazin-2-amine
CID 23068437
5-(2,4-dichlorophenyl)-3-ethyl-6-methoxy-N-pentan-3-ylpyrazin-2-amine
CID 23068426
2-[(5-amino-6-chloropyrimidin-4-yl)amino]butan-1-ol
CID 60726864
2-[(7-chloroquinazolin-4-yl)amino]butan-1-ol
CID 86910047
4-(2,4-dichlorophenyl)-2-N-(3-methylbutan-2-yl)pyridine-2,3-diamine
CID 62705479
4-N-butan-2-yl-6-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546528
4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
5-(2,4-dichlorophenyl)-3-propylimidazol-4-amine
CID 62018478
5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine;ethanol;pentane
CID 142247304

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine?
The IUPAC name of 6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine (CID 22951024) is 6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine?
The canonical SMILES for 6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine is CCCCC(CC)Nc1ncnc(-c2ccc(Cl)cc2Cl)c1N.
What is the InChIKey of 6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine?
The InChIKey is XTCUIGDVAOWJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N4/c1-3-5-6-12(4-2)23-17-15(20)16(21-10-22-17)13-8-7-11(18)9-14(13)19/h7-10,12H,3-6,20H2,1-2H3,(H,21,22,23).
What are the key properties of 6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine?
6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine has a molecular weight of 353.30 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-4-N-heptan-3-ylpyrimidine-4,5-diamine is sourced from PubChem (CID 22951024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).