N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide

C20H26FN5OS — CID 50841354

IUPACN-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1
InChIInChI=1S/C20H26FN5OS/c1-2-3-8-22-19(27)14-28-20-13-18(23-15-24-20)26-11-9-25(10-12-26)17-7-5-4-6-16(17)21/h4-7,13,15H,2-3,8-12,14H2,1H3,(H,22,27)
InChIKeyQYMZYINYLKLCJS-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.95
Rot. Bonds8

About N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide

N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 50841354) has the molecular formula C20H26FN5OS and a molecular weight of 403.53 g/mol. Its IUPAC name is N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
PubChem CID50841354
Molecular FormulaC20H26FN5OS
Molecular Weight403.53 g/mol
Exact Mass403.18
IUPAC NameN-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1
InChIInChI=1S/C20H26FN5OS/c1-2-3-8-22-19(27)14-28-20-13-18(23-15-24-20)26-11-9-25(10-12-26)17-7-5-4-6-16(17)21/h4-7,13,15H,2-3,8-12,14H2,1H3,(H,22,27)
InChIKeyQYMZYINYLKLCJS-UHFFFAOYSA-N
XLogP2.95
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136737
N-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]acetamide
CID 7328573
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-pentylpyrimidine-5-carboxamide
CID 109262108
N-butyl-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152559
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136788
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 112857944
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine
CID 163351970
6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 78929785
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109353024
(4-ethylpiperazin-1-yl)-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109345442

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide (CID 50841354) is N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide is CCCCNC(=O)CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1.
What is the InChIKey of N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is QYMZYINYLKLCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5OS/c1-2-3-8-22-19(27)14-28-20-13-18(23-15-24-20)26-11-9-25(10-12-26)17-7-5-4-6-16(17)21/h4-7,13,15H,2-3,8-12,14H2,1H3,(H,22,27).
What are the key properties of N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 403.53 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 50841354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).