6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine

C20H19Cl3N6 — CID 19139127

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(Cl)cc2Cl)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H19Cl3N6/c21-13-2-1-3-15(10-13)28-6-8-29(9-7-28)20-18(24)19(25-12-26-20)27-17-5-4-14(22)11-16(17)23/h1-5,10-12H,6-9,24H2,(H,25,26,27)
InChIKeySKBQJKQZFCXTDE-UHFFFAOYSA-N
MW449.77 g/mol
LogP5.09
Rot. Bonds4

About 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine

6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine (PubChem CID 19139127) has the molecular formula C20H19Cl3N6 and a molecular weight of 449.77 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
PubChem CID19139127
Molecular FormulaC20H19Cl3N6
Molecular Weight449.77 g/mol
Exact Mass448.07
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(Cl)cc2Cl)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H19Cl3N6/c21-13-2-1-3-15(10-13)28-6-8-29(9-7-28)20-18(24)19(25-12-26-20)27-17-5-4-14(22)11-16(17)23/h1-5,10-12H,6-9,24H2,(H,25,26,27)
InChIKeySKBQJKQZFCXTDE-UHFFFAOYSA-N
XLogP5.09
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2-chlorophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139109
4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139169
4-N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138421
4-N-(2,4-dichlorophenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19149844
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139170
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
CID 22541841
methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19149857
4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19136143
4-N-(2,5-dichlorophenyl)-6-pyrrolidin-1-ylpyrimidine-4,5-diamine
CID 19137305
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
CID 19138163
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19139147
4-N-(2,5-dichlorophenyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 19137671

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine (CID 19139127) is 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine is Nc1c(Nc2ccc(Cl)cc2Cl)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine?
The InChIKey is SKBQJKQZFCXTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N6/c21-13-2-1-3-15(10-13)28-6-8-29(9-7-28)20-18(24)19(25-12-26-20)27-17-5-4-14(22)11-16(17)23/h1-5,10-12H,6-9,24H2,(H,25,26,27).
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine?
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine has a molecular weight of 449.77 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19139127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).