[3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine

C24H29N5OS — CID 123695044

IUPAC[3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine
SMILESCc1cc(CN)ccc1Sc1cnc(N2CCN(C)CC2)nc1OCc1ccccc1
InChIInChI=1S/C24H29N5OS/c1-18-14-20(15-25)8-9-21(18)31-22-16-26-24(29-12-10-28(2)11-13-29)27-23(22)30-17-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15,17,25H2,1-2H3
InChIKeySELHSMHOSOOJGT-UHFFFAOYSA-N
MW435.60 g/mol
LogP3.73
Rot. Bonds7

About [3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine

[3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine (PubChem CID 123695044) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is [3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine
PubChem CID123695044
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name[3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine
SMILESCc1cc(CN)ccc1Sc1cnc(N2CCN(C)CC2)nc1OCc1ccccc1
InChIInChI=1S/C24H29N5OS/c1-18-14-20(15-25)8-9-21(18)31-22-16-26-24(29-12-10-28(2)11-13-29)27-23(22)30-17-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15,17,25H2,1-2H3
InChIKeySELHSMHOSOOJGT-UHFFFAOYSA-N
XLogP3.73
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine?
The IUPAC name of [3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine (CID 123695044) is [3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine.
What is the SMILES notation for [3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine?
The canonical SMILES for [3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine is Cc1cc(CN)ccc1Sc1cnc(N2CCN(C)CC2)nc1OCc1ccccc1.
What is the InChIKey of [3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine?
The InChIKey is SELHSMHOSOOJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-18-14-20(15-25)8-9-21(18)31-22-16-26-24(29-12-10-28(2)11-13-29)27-23(22)30-17-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15,17,25H2,1-2H3.
What are the key properties of [3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine?
[3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine has a molecular weight of 435.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine is sourced from PubChem (CID 123695044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).