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

C21H22Cl2N6O — CID 22544913

IUPAC4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4cc(Cl)cc(Cl)c4)c3N)CC2)cc1
InChIInChI=1S/C21H22Cl2N6O/c1-30-18-4-2-17(3-5-18)28-6-8-29(9-7-28)21-19(24)20(25-13-26-21)27-16-11-14(22)10-15(23)12-16/h2-5,10-13H,6-9,24H2,1H3,(H,25,26,27)
InChIKeyJQPUFSVZSYBQKA-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.44
Rot. Bonds5

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

4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (PubChem CID 22544913) has the molecular formula C21H22Cl2N6O and a molecular weight of 445.35 g/mol. Its IUPAC name is 4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
PubChem CID22544913
Molecular FormulaC21H22Cl2N6O
Molecular Weight445.35 g/mol
Exact Mass444.12
IUPAC Name4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4cc(Cl)cc(Cl)c4)c3N)CC2)cc1
InChIInChI=1S/C21H22Cl2N6O/c1-30-18-4-2-17(3-5-18)28-6-8-29(9-7-28)21-19(24)20(25-13-26-21)27-16-11-14(22)10-15(23)12-16/h2-5,10-13H,6-9,24H2,1H3,(H,25,26,27)
InChIKeyJQPUFSVZSYBQKA-UHFFFAOYSA-N
XLogP4.44
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139002
6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine
CID 19138926
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22541156
6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19137874
4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(2-phenylhydrazinyl)pyrimidin-5-amine
CID 19138906
4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139028
4-(2,2-diphenylhydrazinyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19138923
4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19138956
4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153078
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19139138
4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139013
N-(3,4-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485436

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (CID 22544913) is 4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is COc1ccc(N2CCN(c3ncnc(Nc4cc(Cl)cc(Cl)c4)c3N)CC2)cc1.
What is the InChIKey of 4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The InChIKey is JQPUFSVZSYBQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O/c1-30-18-4-2-17(3-5-18)28-6-8-29(9-7-28)21-19(24)20(25-13-26-21)27-16-11-14(22)10-15(23)12-16/h2-5,10-13H,6-9,24H2,1H3,(H,25,26,27).
What are the key properties of 4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine has a molecular weight of 445.35 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 22544913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).