N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide

C25H29N5O3S — CID 53136737

IUPACN-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCCOc1ccccc1NC(=O)CSc1cc(N2CCN(c3ccccc3OC)CC2)ncn1
InChIInChI=1S/C25H29N5O3S/c1-3-33-21-10-6-4-8-19(21)28-24(31)17-34-25-16-23(26-18-27-25)30-14-12-29(13-15-30)20-9-5-7-11-22(20)32-2/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,28,31)
InChIKeyULBMDRYGDDAQLI-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.94
Rot. Bonds9

About N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide

N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 53136737) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
PubChem CID53136737
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC NameN-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCCOc1ccccc1NC(=O)CSc1cc(N2CCN(c3ccccc3OC)CC2)ncn1
InChIInChI=1S/C25H29N5O3S/c1-3-33-21-10-6-4-8-19(21)28-24(31)17-34-25-16-23(26-18-27-25)30-14-12-29(13-15-30)20-9-5-7-11-22(20)32-2/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,28,31)
InChIKeyULBMDRYGDDAQLI-UHFFFAOYSA-N
XLogP3.94
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093420
N-(2-ethoxyphenyl)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetamide
CID 46393657
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95093421
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136788
N-(2,3-dimethylphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53002971
N-(2,4-dimethylphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53109092
N-(2-ethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 50843694
N-(2-ethoxyphenyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 90627085
2-(2-ethoxyanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109004159
N-(2-ethoxyphenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 46302952
N-(4-methoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53109106
1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 164929662

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide (CID 53136737) is N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide is CCOc1ccccc1NC(=O)CSc1cc(N2CCN(c3ccccc3OC)CC2)ncn1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is ULBMDRYGDDAQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-3-33-21-10-6-4-8-19(21)28-24(31)17-34-25-16-23(26-18-27-25)30-14-12-29(13-15-30)20-9-5-7-11-22(20)32-2/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,28,31).
What are the key properties of N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 479.61 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 53136737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).