[4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

C18H25N5OS — CID 77084675

IUPAC[4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCC(C)Sc1ncc(CN2CCN(C(=O)c3ccc[nH]3)CC2)cn1
InChIInChI=1S/C18H25N5OS/c1-3-14(2)25-18-20-11-15(12-21-18)13-22-7-9-23(10-8-22)17(24)16-5-4-6-19-16/h4-6,11-12,14,19H,3,7-10,13H2,1-2H3
InChIKeyDTSSIDUGEFBHJR-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.65
Rot. Bonds6

About [4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 77084675) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is [4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID77084675
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name[4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCC(C)Sc1ncc(CN2CCN(C(=O)c3ccc[nH]3)CC2)cn1
InChIInChI=1S/C18H25N5OS/c1-3-14(2)25-18-20-11-15(12-21-18)13-22-7-9-23(10-8-22)17(24)16-5-4-6-19-16/h4-6,11-12,14,19H,3,7-10,13H2,1-2H3
InChIKeyDTSSIDUGEFBHJR-UHFFFAOYSA-N
XLogP2.65
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone with MolForge

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Related Compounds

1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone
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[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
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(4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone
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3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
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(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 77084675) is [4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is CCC(C)Sc1ncc(CN2CCN(C(=O)c3ccc[nH]3)CC2)cn1.
What is the InChIKey of [4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is DTSSIDUGEFBHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-3-14(2)25-18-20-11-15(12-21-18)13-22-7-9-23(10-8-22)17(24)16-5-4-6-19-16/h4-6,11-12,14,19H,3,7-10,13H2,1-2H3.
What are the key properties of [4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 359.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 77084675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).