6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine

C22H25N5OS — CID 99968574

IUPAC6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESCSc1nc(Nc2ccc(Oc3ccccc3)cc2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H25N5OS/c1-26-12-14-27(15-13-26)21-16-20(24-22(25-21)29-2)23-17-8-10-19(11-9-17)28-18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,23,24,25)
InChIKeyVSBSBVDGTMBDIX-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.49
Rot. Bonds6

About 6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine

6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine (PubChem CID 99968574) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
PubChem CID99968574
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESCSc1nc(Nc2ccc(Oc3ccccc3)cc2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H25N5OS/c1-26-12-14-27(15-13-26)21-16-20(24-22(25-21)29-2)23-17-8-10-19(11-9-17)28-18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,23,24,25)
InChIKeyVSBSBVDGTMBDIX-UHFFFAOYSA-N
XLogP4.49
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-N-phenylpyrimidine-2,4-diamine
CID 46847417
N-(2-methoxy-5-methylphenyl)-6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-amine
CID 99968578
N-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936317
2-methyl-6-(3-methylpiperidin-1-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 112876602
2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 10173645
2-methyl-6-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 99968449
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868556
1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 58976348
N-(3,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-amine
CID 112880969
N-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936319
N-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 57399456
6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80822675

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine (CID 99968574) is 6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine is CSc1nc(Nc2ccc(Oc3ccccc3)cc2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The InChIKey is VSBSBVDGTMBDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-26-12-14-27(15-13-26)21-16-20(24-22(25-21)29-2)23-17-8-10-19(11-9-17)28-18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,23,24,25).
What are the key properties of 6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine?
6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine has a molecular weight of 407.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 99968574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).