2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one

C17H22N4O2S — CID 145071693

IUPAC2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NCC(O)c2ccccc2)nc(SC(C)CC)[nH]c1=O
InChIInChI=1S/C17H22N4O2S/c1-3-11(2)24-17-20-15(13(9-18)16(23)21-17)19-10-14(22)12-7-5-4-6-8-12/h4-9,11,14,18,22H,3,10H2,1-2H3,(H2,19,20,21,23)/b18-9+
InChIKeyJFOKUIVBDHNUGQ-GIJQJNRQSA-N
MW346.46 g/mol
LogP2.80
Rot. Bonds8

About 2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 145071693) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
PubChem CID145071693
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NCC(O)c2ccccc2)nc(SC(C)CC)[nH]c1=O
InChIInChI=1S/C17H22N4O2S/c1-3-11(2)24-17-20-15(13(9-18)16(23)21-17)19-10-14(22)12-7-5-4-6-8-12/h4-9,11,14,18,22H,3,10H2,1-2H3,(H2,19,20,21,23)/b18-9+
InChIKeyJFOKUIVBDHNUGQ-GIJQJNRQSA-N
XLogP2.80
TPSA101.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxy-2-phenylethyl)-methylamino]-2-methylsulfanyl-1H-pyrimidin-6-one
CID 139421318
4-[(2-hydroxy-6-phenylhexan-3-yl)amino]-2-[hydroxy(phenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 141917551
4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 142971942
2-benzyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 145071645

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one (CID 145071693) is 2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1c(NCC(O)c2ccccc2)nc(SC(C)CC)[nH]c1=O.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is JFOKUIVBDHNUGQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-11(2)24-17-20-15(13(9-18)16(23)21-17)19-10-14(22)12-7-5-4-6-8-12/h4-9,11,14,18,22H,3,10H2,1-2H3,(H2,19,20,21,23)/b18-9+.
What are the key properties of 2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 346.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-[(2-hydroxy-2-phenylethyl)amino]-5-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 145071693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).