tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate

C23H31FN6O3S — CID 18933343

IUPACtert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate
SMILESCOC(C/N=c1/c(C#N)c(N)n(C)c(=S)n1C)CN(Cc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31FN6O3S/c1-23(2,3)33-22(31)30(13-15-7-9-16(24)10-8-15)14-17(32-6)12-27-20-18(11-25)19(26)28(4)21(34)29(20)5/h7-10,17H,12-14,26H2,1-6H3/b27-20-
InChIKeyPRCRWUCGLAZDNR-OOAXWGSJSA-N
MW490.61 g/mol
LogP3.04
Rot. Bonds7

About tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate

tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 18933343) has the molecular formula C23H31FN6O3S and a molecular weight of 490.61 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID18933343
Molecular FormulaC23H31FN6O3S
Molecular Weight490.61 g/mol
Exact Mass490.22
IUPAC Nametert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate
SMILESCOC(C/N=c1/c(C#N)c(N)n(C)c(=S)n1C)CN(Cc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31FN6O3S/c1-23(2,3)33-22(31)30(13-15-7-9-16(24)10-8-15)14-17(32-6)12-27-20-18(11-25)19(26)28(4)21(34)29(20)5/h7-10,17H,12-14,26H2,1-6H3/b27-20-
InChIKeyPRCRWUCGLAZDNR-OOAXWGSJSA-N
XLogP3.04
TPSA110.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate is COC(C/N=c1/c(C#N)c(N)n(C)c(=S)n1C)CN(Cc1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is PRCRWUCGLAZDNR-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H31FN6O3S/c1-23(2,3)33-22(31)30(13-15-7-9-16(24)10-8-15)14-17(32-6)12-27-20-18(11-25)19(26)28(4)21(34)29(20)5/h7-10,17H,12-14,26H2,1-6H3/b27-20-.
What are the key properties of tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate?
tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 490.61 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-amino-5-cyano-1,3-dimethyl-2-sulfanylidenepyrimidin-4-ylidene)amino]-2-methoxypropyl]-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 18933343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).