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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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).