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

C22H25ClN6O — CID 22541841

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
SMILESCOc1ccc(C)cc1Nc1ncnc(N2CCN(c3cccc(Cl)c3)CC2)c1N
InChIInChI=1S/C22H25ClN6O/c1-15-6-7-19(30-2)18(12-15)27-21-20(24)22(26-14-25-21)29-10-8-28(9-11-29)17-5-3-4-16(23)13-17/h3-7,12-14H,8-11,24H2,1-2H3,(H,25,26,27)
InChIKeyRYUCHVKARRZSBD-UHFFFAOYSA-N
MW424.94 g/mol
LogP4.10
Rot. Bonds5

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

6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine (PubChem CID 22541841) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
PubChem CID22541841
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
SMILESCOc1ccc(C)cc1Nc1ncnc(N2CCN(c3cccc(Cl)c3)CC2)c1N
InChIInChI=1S/C22H25ClN6O/c1-15-6-7-19(30-2)18(12-15)27-21-20(24)22(26-14-25-21)29-10-8-28(9-11-29)17-5-3-4-16(23)13-17/h3-7,12-14H,8-11,24H2,1-2H3,(H,25,26,27)
InChIKeyRYUCHVKARRZSBD-UHFFFAOYSA-N
XLogP4.10
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(2-chlorophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139109
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 19139127
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
4-N-(5-chloro-2-methoxyphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22546098
4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139169
6-N-(2,4-dichlorophenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541920
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19139138
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139002
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
CID 19138163
4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19136143
4-N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22546983
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139170

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine (CID 22541841) is 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine is COc1ccc(C)cc1Nc1ncnc(N2CCN(c3cccc(Cl)c3)CC2)c1N.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine?
The InChIKey is RYUCHVKARRZSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-15-6-7-19(30-2)18(12-15)27-21-20(24)22(26-14-25-21)29-10-8-28(9-11-29)17-5-3-4-16(23)13-17/h3-7,12-14H,8-11,24H2,1-2H3,(H,25,26,27).
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine?
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine has a molecular weight of 424.94 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22541841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).