3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide

C23H25N5O2S — CID 118515033

IUPAC3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3cccc(C(N)=O)c3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H25N5O2S/c1-27-10-12-28(13-11-27)23-25-15-20(31-19-9-5-8-18(14-19)21(24)29)22(26-23)30-16-17-6-3-2-4-7-17/h2-9,14-15H,10-13,16H2,1H3,(H2,24,29)
InChIKeyQZPOBBHHBVPZSI-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.06
Rot. Bonds7

About 3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide

3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515033) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515033
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3cccc(C(N)=O)c3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H25N5O2S/c1-27-10-12-28(13-11-27)23-25-15-20(31-19-9-5-8-18(14-19)21(24)29)22(26-23)30-16-17-6-3-2-4-7-17/h2-9,14-15H,10-13,16H2,1H3,(H2,24,29)
InChIKeyQZPOBBHHBVPZSI-UHFFFAOYSA-N
XLogP3.06
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 122526772
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515070
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
CID 118515256
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide
CID 161448275
4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide
CID 163697060
4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
CID 163761704
[3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine
CID 123695044
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515055
4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515023
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515289
4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid
CID 123174913
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515051

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide (CID 118515033) is 3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide is CN1CCN(c2ncc(Sc3cccc(C(N)=O)c3)c(OCc3ccccc3)n2)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is QZPOBBHHBVPZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-27-10-12-28(13-11-27)23-25-15-20(31-19-9-5-8-18(14-19)21(24)29)22(26-23)30-16-17-6-3-2-4-7-17/h2-9,14-15H,10-13,16H2,1H3,(H2,24,29).
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 435.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).