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

C17H21FN6OS — CID 18933317

IUPAC4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CC(O)CNCc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C17H21FN6OS/c1-23-15(20)14(7-19)16(24(2)17(23)26)22-10-13(25)9-21-8-11-3-5-12(18)6-4-11/h3-6,13,21,25H,8-10,20H2,1-2H3/b22-16-
InChIKeyLPWCOVAOVPETNJ-JWGURIENSA-N
MW376.46 g/mol
LogP0.74
Rot. Bonds6

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

4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933317) has the molecular formula C17H21FN6OS and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933317
Molecular FormulaC17H21FN6OS
Molecular Weight376.46 g/mol
Exact Mass376.15
IUPAC Name4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CC(O)CNCc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C17H21FN6OS/c1-23-15(20)14(7-19)16(24(2)17(23)26)22-10-13(25)9-21-8-11-3-5-12(18)6-4-11/h3-6,13,21,25H,8-10,20H2,1-2H3/b22-16-
InChIKeyLPWCOVAOVPETNJ-JWGURIENSA-N
XLogP0.74
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.74
H-Bond Donors ≤ 53
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-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933317) is 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is Cn1c(N)c(C#N)/c(=N/CC(O)CNCc2ccc(F)cc2)n(C)c1=S.
What is the InChIKey of 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is LPWCOVAOVPETNJ-JWGURIENSA-N. The full InChI is InChI=1S/C17H21FN6OS/c1-23-15(20)14(7-19)16(24(2)17(23)26)22-10-13(25)9-21-8-11-3-5-12(18)6-4-11/h3-6,13,21,25H,8-10,20H2,1-2H3/b22-16-.
What are the key properties of 4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-amino-6-[3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 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-hydroxypropyl]imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).