N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

C25H29N5O2S — CID 53142106

IUPACN-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1cccc(N2CCN(c3ccnc(SCC(=O)Nc4cccc(C)c4C)n3)CC2)c1
InChIInChI=1S/C25H29N5O2S/c1-18-6-4-9-22(19(18)2)27-24(31)17-33-25-26-11-10-23(28-25)30-14-12-29(13-15-30)20-7-5-8-21(16-20)32-3/h4-11,16H,12-15,17H2,1-3H3,(H,27,31)
InChIKeyQKYUGCJONCCQRJ-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.16
Rot. Bonds7

About N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 53142106) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID53142106
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1cccc(N2CCN(c3ccnc(SCC(=O)Nc4cccc(C)c4C)n3)CC2)c1
InChIInChI=1S/C25H29N5O2S/c1-18-6-4-9-22(19(18)2)27-24(31)17-33-25-26-11-10-23(28-25)30-14-12-29(13-15-30)20-7-5-8-21(16-20)32-3/h4-11,16H,12-15,17H2,1-3H3,(H,27,31)
InChIKeyQKYUGCJONCCQRJ-UHFFFAOYSA-N
XLogP4.16
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142125
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 50843517
N-(2-ethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 50843694
N-(3,4-dimethoxyphenyl)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843614
N-(2,3-dimethylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592404
N-(2-methoxy-5-methylphenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 50841126
N-(2-chloro-4-methylphenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 46396815
N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 110278183
N-(2,3-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500672
N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843633
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 53142156
N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 46396811

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (CID 53142106) is N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is COc1cccc(N2CCN(c3ccnc(SCC(=O)Nc4cccc(C)c4C)n3)CC2)c1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is QKYUGCJONCCQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-18-6-4-9-22(19(18)2)27-24(31)17-33-25-26-11-10-23(28-25)30-14-12-29(13-15-30)20-7-5-8-21(16-20)32-3/h4-11,16H,12-15,17H2,1-3H3,(H,27,31).
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 463.61 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 53142106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).