4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile

C25H35FN6OS — CID 18933333

IUPAC4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCC(C)Cn1c(N)c(C#N)/c(=N/CC2CN(Cc3ccc(F)cc3)CCO2)n(CC(C)C)c1=S
InChIInChI=1S/C25H35FN6OS/c1-17(2)13-31-23(28)22(11-27)24(32(25(31)34)14-18(3)4)29-12-21-16-30(9-10-33-21)15-19-5-7-20(26)8-6-19/h5-8,17-18,21H,9-10,12-16,28H2,1-4H3/b29-24-
InChIKeyYLLJMKUYBAALKI-OLFWJLLRSA-N
MW486.66 g/mol
LogP3.73
Rot. Bonds8

About 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile

4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933333) has the molecular formula C25H35FN6OS and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933333
Molecular FormulaC25H35FN6OS
Molecular Weight486.66 g/mol
Exact Mass486.26
IUPAC Name4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCC(C)Cn1c(N)c(C#N)/c(=N/CC2CN(Cc3ccc(F)cc3)CCO2)n(CC(C)C)c1=S
InChIInChI=1S/C25H35FN6OS/c1-17(2)13-31-23(28)22(11-27)24(32(25(31)34)14-18(3)4)29-12-21-16-30(9-10-33-21)15-19-5-7-20(26)8-6-19/h5-8,17-18,21H,9-10,12-16,28H2,1-4H3/b29-24-
InChIKeyYLLJMKUYBAALKI-OLFWJLLRSA-N
XLogP3.73
TPSA84.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.73
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-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933333) is 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile is CC(C)Cn1c(N)c(C#N)/c(=N/CC2CN(Cc3ccc(F)cc3)CCO2)n(CC(C)C)c1=S.
What is the InChIKey of 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is YLLJMKUYBAALKI-OLFWJLLRSA-N. The full InChI is InChI=1S/C25H35FN6OS/c1-17(2)13-31-23(28)22(11-27)24(32(25(31)34)14-18(3)4)29-12-21-16-30(9-10-33-21)15-19-5-7-20(26)8-6-19/h5-8,17-18,21H,9-10,12-16,28H2,1-4H3/b29-24-.
What are the key properties of 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile?
4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 486.66 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).