5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine

C14H15Cl3N4 — CID 104728637

IUPAC5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(Nc2cc(Cl)c(C)cc2Cl)n1
InChIInChI=1S/C14H15Cl3N4/c1-3-4-18-14-19-7-11(17)13(21-14)20-12-6-9(15)8(2)5-10(12)16/h5-7H,3-4H2,1-2H3,(H2,18,19,20,21)
InChIKeyIBSVHTJDPHTXBH-UHFFFAOYSA-N
MW345.66 g/mol
LogP5.31
Rot. Bonds5

About 5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine

5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 104728637) has the molecular formula C14H15Cl3N4 and a molecular weight of 345.66 g/mol. Its IUPAC name is 5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID104728637
Molecular FormulaC14H15Cl3N4
Molecular Weight345.66 g/mol
Exact Mass344.04
IUPAC Name5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(Nc2cc(Cl)c(C)cc2Cl)n1
InChIInChI=1S/C14H15Cl3N4/c1-3-4-18-14-19-7-11(17)13(21-14)20-12-6-9(15)8(2)5-10(12)16/h5-7H,3-4H2,1-2H3,(H2,18,19,20,21)
InChIKeyIBSVHTJDPHTXBH-UHFFFAOYSA-N
XLogP5.31
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.66
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine (CID 104728637) is 5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Cl)c(Nc2cc(Cl)c(C)cc2Cl)n1.
What is the InChIKey of 5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is IBSVHTJDPHTXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N4/c1-3-4-18-14-19-7-11(17)13(21-14)20-12-6-9(15)8(2)5-10(12)16/h5-7H,3-4H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine?
5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 345.66 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 104728637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).