N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide

C25H31Cl2F3N4O3S — CID 144792130

IUPACN-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide
SMILESCC(C)(C)S(C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1ccc2c(c1)CCC/C2=N/OCC(F)(F)F
InChIInChI=1S/C25H31Cl2F3N4O3S/c1-24(2,3)38(4,5)37-12-11-34(23(35)20-21(26)31-15-32-22(20)27)17-9-10-18-16(13-17)7-6-8-19(18)33-36-14-25(28,29)30/h9-10,13,15H,6-8,11-12,14H2,1-5H3/b33-19-
InChIKeyIAYNUACBKWMTRL-APTWKGOFSA-N
MW595.52 g/mol
LogP6.84
Rot. Bonds8

About N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide

N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide (PubChem CID 144792130) has the molecular formula C25H31Cl2F3N4O3S and a molecular weight of 595.52 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide
PubChem CID144792130
Molecular FormulaC25H31Cl2F3N4O3S
Molecular Weight595.52 g/mol
Exact Mass594.14
IUPAC NameN-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide
SMILESCC(C)(C)S(C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1ccc2c(c1)CCC/C2=N/OCC(F)(F)F
InChIInChI=1S/C25H31Cl2F3N4O3S/c1-24(2,3)38(4,5)37-12-11-34(23(35)20-21(26)31-15-32-22(20)27)17-9-10-18-16(13-17)7-6-8-19(18)33-36-14-25(28,29)30/h9-10,13,15H,6-8,11-12,14H2,1-5H3/b33-19-
InChIKeyIAYNUACBKWMTRL-APTWKGOFSA-N
XLogP6.84
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.52
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide (CID 144792130) is N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide is CC(C)(C)S(C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1ccc2c(c1)CCC/C2=N/OCC(F)(F)F.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The InChIKey is IAYNUACBKWMTRL-APTWKGOFSA-N. The full InChI is InChI=1S/C25H31Cl2F3N4O3S/c1-24(2,3)38(4,5)37-12-11-34(23(35)20-21(26)31-15-32-22(20)27)17-9-10-18-16(13-17)7-6-8-19(18)33-36-14-25(28,29)30/h9-10,13,15H,6-8,11-12,14H2,1-5H3/b33-19-.
What are the key properties of N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide?
N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide has a molecular weight of 595.52 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethyl]-4,6-dichloro-N-[(5Z)-5-(2,2,2-trifluoroethoxyimino)-7,8-dihydro-6H-naphthalen-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 144792130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).