[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea

C20H26N6O2S — CID 56537505

IUPAC[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C20H26N6O2S/c1-29-14-8-16(23-20(21)28)19(27)26-12-10-25(11-13-26)17-7-9-22-18(24-17)15-5-3-2-4-6-15/h2-7,9,16H,8,10-14H2,1H3,(H3,21,23,28)
InChIKeyDIHZXUXLTSLYHD-UHFFFAOYSA-N
MW414.54 g/mol
LogP1.58
Rot. Bonds7

About [4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea

[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea (PubChem CID 56537505) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is [4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea.

Molecular Properties

Compound Name[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea
PubChem CID56537505
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C20H26N6O2S/c1-29-14-8-16(23-20(21)28)19(27)26-12-10-25(11-13-26)17-7-9-22-18(24-17)15-5-3-2-4-6-15/h2-7,9,16H,8,10-14H2,1H3,(H3,21,23,28)
InChIKeyDIHZXUXLTSLYHD-UHFFFAOYSA-N
XLogP1.58
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide
CID 126803903
2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262573
N-[1-cyclopentyl-2-oxo-2-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethyl]acetamide
CID 56537176
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348
N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537337
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 75463330
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736

Frequently Asked Questions

What is the IUPAC name of [4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea?
The IUPAC name of [4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea (CID 56537505) is [4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea.
What is the SMILES notation for [4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea?
The canonical SMILES for [4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea is CSCCC(NC(N)=O)C(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of [4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea?
The InChIKey is DIHZXUXLTSLYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-29-14-8-16(23-20(21)28)19(27)26-12-10-25(11-13-26)17-7-9-22-18(24-17)15-5-3-2-4-6-15/h2-7,9,16H,8,10-14H2,1H3,(H3,21,23,28).
What are the key properties of [4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea?
[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea has a molecular weight of 414.54 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea is sourced from PubChem (CID 56537505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).