N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine

C23H27N5O2S — CID 138647119

IUPACN-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(Sc4cccc(OC)c4)CC3)n2)cc1
InChIInChI=1S/C23H27N5O2S/c1-17-15-22(25-18-7-9-19(29-2)10-8-18)26-23(24-17)27-11-13-28(14-12-27)31-21-6-4-5-20(16-21)30-3/h4-10,15-16H,11-14H2,1-3H3,(H,24,25,26)
InChIKeyCYVVDUUUIBJPNR-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.38
Rot. Bonds7

About N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine

N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine (PubChem CID 138647119) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine
PubChem CID138647119
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(Sc4cccc(OC)c4)CC3)n2)cc1
InChIInChI=1S/C23H27N5O2S/c1-17-15-22(25-18-7-9-19(29-2)10-8-18)26-23(24-17)27-11-13-28(14-12-27)31-21-6-4-5-20(16-21)30-3/h4-10,15-16H,11-14H2,1-3H3,(H,24,25,26)
InChIKeyCYVVDUUUIBJPNR-UHFFFAOYSA-N
XLogP4.38
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine
CID 145171415
2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-3-ylpyrimidin-4-amine
CID 145171477
4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine
CID 138647349
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666
2-(4-benzylpiperidin-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 112925846
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine
CID 145171389
2-[4-(3-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122549460
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112923552
cyclohexyl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477448
furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346635
N-(2,5-dimethoxyphenyl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112914067

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
The IUPAC name of N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine (CID 138647119) is N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
The canonical SMILES for N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine is COc1ccc(Nc2cc(C)nc(N3CCN(Sc4cccc(OC)c4)CC3)n2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
The InChIKey is CYVVDUUUIBJPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-17-15-22(25-18-7-9-19(29-2)10-8-18)26-23(24-17)27-11-13-28(14-12-27)31-21-6-4-5-20(16-21)30-3/h4-10,15-16H,11-14H2,1-3H3,(H,24,25,26).
What are the key properties of N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine has a molecular weight of 437.57 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 138647119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).