5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine

C22H16F4N6OS — CID 126668965

IUPAC5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
SMILESFc1cnc(NSc2ccc3c(c2)OCCC3c2ccc(C(F)(F)F)cc2-n2ccnn2)nc1
InChIInChI=1S/C22H16F4N6OS/c23-14-11-27-21(28-12-14)30-34-15-2-4-18-16(5-8-33-20(18)10-15)17-3-1-13(22(24,25)26)9-19(17)32-7-6-29-31-32/h1-4,6-7,9-12,16H,5,8H2,(H,27,28,30)
InChIKeyWRZVYDXDSCERAL-UHFFFAOYSA-N
MW488.47 g/mol
LogP5.25
Rot. Bonds5

About 5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine

5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine (PubChem CID 126668965) has the molecular formula C22H16F4N6OS and a molecular weight of 488.47 g/mol. Its IUPAC name is 5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
PubChem CID126668965
Molecular FormulaC22H16F4N6OS
Molecular Weight488.47 g/mol
Exact Mass488.10
IUPAC Name5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
SMILESFc1cnc(NSc2ccc3c(c2)OCCC3c2ccc(C(F)(F)F)cc2-n2ccnn2)nc1
InChIInChI=1S/C22H16F4N6OS/c23-14-11-27-21(28-12-14)30-34-15-2-4-18-16(5-8-33-20(18)10-15)17-3-1-13(22(24,25)26)9-19(17)32-7-6-29-31-32/h1-4,6-7,9-12,16H,5,8H2,(H,27,28,30)
InChIKeyWRZVYDXDSCERAL-UHFFFAOYSA-N
XLogP5.25
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US10239869, Example 60
CID 126668798
US10239869, Example 8
CID 126668464
US10239869, Example 120
CID 126668609
US10239869, Example 234
CID 126668734
US10239869, Example 16
CID 126668795
US10239869, Example 12
CID 126668881
US10239869, Example 56
CID 126668959
US10239869, Example 58
CID 126668960
US10239869, Example 233
CID 126669005
US10239869, Example 119
CID 135193619
US10239869, Example 121
CID 135193620
US10239869, Example 52
CID 135196579

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine (CID 126668965) is 5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine is Fc1cnc(NSc2ccc3c(c2)OCCC3c2ccc(C(F)(F)F)cc2-n2ccnn2)nc1.
What is the InChIKey of 5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
The InChIKey is WRZVYDXDSCERAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6OS/c23-14-11-27-21(28-12-14)30-34-15-2-4-18-16(5-8-33-20(18)10-15)17-3-1-13(22(24,25)26)9-19(17)32-7-6-29-31-32/h1-4,6-7,9-12,16H,5,8H2,(H,27,28,30).
What are the key properties of 5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?
5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine has a molecular weight of 488.47 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 126668965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).