1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone

C16H22ClN5O3S — CID 42753909

IUPAC1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
SMILESCC(=O)N1CCN(C(=O)CSc2nc(Cl)cc(N3CCOCC3)n2)CC1
InChIInChI=1S/C16H22ClN5O3S/c1-12(23)20-2-4-22(5-3-20)15(24)11-26-16-18-13(17)10-14(19-16)21-6-8-25-9-7-21/h10H,2-9,11H2,1H3
InChIKeyQSIZKXPMSBPPFH-UHFFFAOYSA-N
MW399.90 g/mol
LogP0.75
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone

1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone (PubChem CID 42753909) has the molecular formula C16H22ClN5O3S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
PubChem CID42753909
Molecular FormulaC16H22ClN5O3S
Molecular Weight399.90 g/mol
Exact Mass399.11
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
SMILESCC(=O)N1CCN(C(=O)CSc2nc(Cl)cc(N3CCOCC3)n2)CC1
InChIInChI=1S/C16H22ClN5O3S/c1-12(23)20-2-4-22(5-3-20)15(24)11-26-16-18-13(17)10-14(19-16)21-6-8-25-9-7-21/h10H,2-9,11H2,1H3
InChIKeyQSIZKXPMSBPPFH-UHFFFAOYSA-N
XLogP0.75
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 42753898
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 42753897
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3876238
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 811931
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 42753835
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5224411
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636
1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone
CID 3979348
2-(4,6-dimorpholin-4-ylpyrimidin-2-yl)sulfanylacetic acid
CID 23993191
1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylpropan-2-one
CID 4580656
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4987839

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone (CID 42753909) is 1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone is CC(=O)N1CCN(C(=O)CSc2nc(Cl)cc(N3CCOCC3)n2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is QSIZKXPMSBPPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O3S/c1-12(23)20-2-4-22(5-3-20)15(24)11-26-16-18-13(17)10-14(19-16)21-6-8-25-9-7-21/h10H,2-9,11H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone?
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 399.90 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 42753909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).