1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea

C21H27N8OS+ — CID 173087083

IUPAC1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea
SMILESCCN(CC)C(=O)Nc1ccc(SN2C=C(Nc3cc(C)[nH]n3)[NH+]3C=CN=C3C2)cc1
InChIInChI=1S/C21H26N8OS/c1-4-27(5-2)21(30)23-16-6-8-17(9-7-16)31-28-13-19-22-10-11-29(19)20(14-28)24-18-12-15(3)25-26-18/h6-12,14H,4-5,13H2,1-3H3,(H,23,30)(H2,24,25,26)/p+1
InChIKeyZLPLCHPGWHCRMX-UHFFFAOYSA-O
MW439.57 g/mol
LogP2.59
Rot. Bonds7

About 1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea

1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea (PubChem CID 173087083) has the molecular formula C21H27N8OS+ and a molecular weight of 439.57 g/mol. Its IUPAC name is 1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea
PubChem CID173087083
Molecular FormulaC21H27N8OS+
Molecular Weight439.57 g/mol
Exact Mass439.20
IUPAC Name1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea
SMILESCCN(CC)C(=O)Nc1ccc(SN2C=C(Nc3cc(C)[nH]n3)[NH+]3C=CN=C3C2)cc1
InChIInChI=1S/C21H26N8OS/c1-4-27(5-2)21(30)23-16-6-8-17(9-7-16)31-28-13-19-22-10-11-29(19)20(14-28)24-18-12-15(3)25-26-18/h6-12,14H,4-5,13H2,1-3H3,(H,23,30)(H2,24,25,26)/p+1
InChIKeyZLPLCHPGWHCRMX-UHFFFAOYSA-O
XLogP2.59
TPSA93.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea?
The IUPAC name of 1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea (CID 173087083) is 1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea?
The canonical SMILES for 1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea is CCN(CC)C(=O)Nc1ccc(SN2C=C(Nc3cc(C)[nH]n3)[NH+]3C=CN=C3C2)cc1.
What is the InChIKey of 1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea?
The InChIKey is ZLPLCHPGWHCRMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N8OS/c1-4-27(5-2)21(30)23-16-6-8-17(9-7-16)31-28-13-19-22-10-11-29(19)20(14-28)24-18-12-15(3)25-26-18/h6-12,14H,4-5,13H2,1-3H3,(H,23,30)(H2,24,25,26)/p+1.
What are the key properties of 1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea?
1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea has a molecular weight of 439.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]urea is sourced from PubChem (CID 173087083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).