4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

C18H23FN6OS — CID 18933310

IUPAC4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCOC(C/N=c1/c(C#N)c(N)n(C)c(=S)n1C)CNCc1ccc(F)cc1
InChIInChI=1S/C18H23FN6OS/c1-24-16(21)15(8-20)17(25(2)18(24)27)23-11-14(26-3)10-22-9-12-4-6-13(19)7-5-12/h4-7,14,22H,9-11,21H2,1-3H3/b23-17-
InChIKeyPQRATRCZPZBKJE-QJOMJCCJSA-N
MW390.49 g/mol
LogP1.39
Rot. Bonds7

About 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933310) has the molecular formula C18H23FN6OS and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933310
Molecular FormulaC18H23FN6OS
Molecular Weight390.49 g/mol
Exact Mass390.16
IUPAC Name4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCOC(C/N=c1/c(C#N)c(N)n(C)c(=S)n1C)CNCc1ccc(F)cc1
InChIInChI=1S/C18H23FN6OS/c1-24-16(21)15(8-20)17(25(2)18(24)27)23-11-14(26-3)10-22-9-12-4-6-13(19)7-5-12/h4-7,14,22H,9-11,21H2,1-3H3/b23-17-
InChIKeyPQRATRCZPZBKJE-QJOMJCCJSA-N
XLogP1.39
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[[4-[(4-Fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile
CID 18918091
2-[[[4-[(4-Fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile
CID 18918093
2-[[3-[(4-Fluorophenyl)methyl-(2-methoxyethyl)amino]propylamino]-(methylamino)methylidene]propanedinitrile
CID 18918109
4-[[9-[(4-Fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933280
4-Amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933293
4-Benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933302
4-Amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933317
4-Amino-6-[[5-[[(4-fluorophenyl)methyl-methylamino]methyl]oxolan-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933323
4-Amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933333
tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate
CID 18933343
4-Amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933366
4-Amino-1,3-dimethyl-2-sulfanylidene-6-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylimino]pyrimidine-5-carbonitrile
CID 18933374

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933310) is 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is COC(C/N=c1/c(C#N)c(N)n(C)c(=S)n1C)CNCc1ccc(F)cc1.
What is the InChIKey of 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is PQRATRCZPZBKJE-QJOMJCCJSA-N. The full InChI is InChI=1S/C18H23FN6OS/c1-24-16(21)15(8-20)17(25(2)18(24)27)23-11-14(26-3)10-22-9-12-4-6-13(19)7-5-12/h4-7,14,22H,9-11,21H2,1-3H3/b23-17-.
What are the key properties of 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 390.49 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-methoxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).