4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

C21H27FN6OS — CID 18933323

IUPAC4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCN(Cc1ccc(F)cc1)CC1CCC(C/N=c2/c(C#N)c(N)n(C)c(=S)n2C)O1
InChIInChI=1S/C21H27FN6OS/c1-26(12-14-4-6-15(22)7-5-14)13-17-9-8-16(29-17)11-25-20-18(10-23)19(24)27(2)21(30)28(20)3/h4-7,16-17H,8-9,11-13,24H2,1-3H3/b25-20-
InChIKeyOXBDSZGBERXARY-QQTULTPQSA-N
MW430.55 g/mol
LogP2.27
Rot. Bonds6

About 4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933323) has the molecular formula C21H27FN6OS and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933323
Molecular FormulaC21H27FN6OS
Molecular Weight430.55 g/mol
Exact Mass430.20
IUPAC Name4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCN(Cc1ccc(F)cc1)CC1CCC(C/N=c2/c(C#N)c(N)n(C)c(=S)n2C)O1
InChIInChI=1S/C21H27FN6OS/c1-26(12-14-4-6-15(22)7-5-14)13-17-9-8-16(29-17)11-25-20-18(10-23)19(24)27(2)21(30)28(20)3/h4-7,16-17H,8-9,11-13,24H2,1-3H3/b25-20-
InChIKeyOXBDSZGBERXARY-QQTULTPQSA-N
XLogP2.27
TPSA84.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933323) is 4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is CN(Cc1ccc(F)cc1)CC1CCC(C/N=c2/c(C#N)c(N)n(C)c(=S)n2C)O1.
What is the InChIKey of 4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is OXBDSZGBERXARY-QQTULTPQSA-N. The full InChI is InChI=1S/C21H27FN6OS/c1-26(12-14-4-6-15(22)7-5-14)13-17-9-8-16(29-17)11-25-20-18(10-23)19(24)27(2)21(30)28(20)3/h4-7,16-17H,8-9,11-13,24H2,1-3H3/b25-20-.
What are the key properties of 4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 430.55 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).