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VADNHPOTSMHVFN-UHFFFAOYSA-N

C16H19F3N6O2S — CID 130419517

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
SMILESCCNc1nc(Nc2sc(C(=O)N3CCOCC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H19F3N6O2S/c1-3-20-11-10(16(17,18)19)8-21-15(23-11)24-12-9(2)22-13(28-12)14(26)25-4-6-27-7-5-25/h8H,3-7H2,1-2H3,(H2,20,21,23,24)
InChIKeyVADNHPOTSMHVFN-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.91
Rot. Bonds5

About VADNHPOTSMHVFN-UHFFFAOYSA-N

VADNHPOTSMHVFN-UHFFFAOYSA-N (PubChem CID 130419517) has the molecular formula C16H19F3N6O2S and a molecular weight of 416.43 g/mol. Its IUPAC name is [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound NameVADNHPOTSMHVFN-UHFFFAOYSA-N
PubChem CID130419517
Molecular FormulaC16H19F3N6O2S
Molecular Weight416.43 g/mol
Exact Mass416.12
IUPAC Name[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
SMILESCCNc1nc(Nc2sc(C(=O)N3CCOCC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H19F3N6O2S/c1-3-20-11-10(16(17,18)19)8-21-15(23-11)24-12-9(2)22-13(28-12)14(26)25-4-6-27-7-5-25/h8H,3-7H2,1-2H3,(H2,20,21,23,24)
InChIKeyVADNHPOTSMHVFN-UHFFFAOYSA-N
XLogP2.91
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of VADNHPOTSMHVFN-UHFFFAOYSA-N?
The IUPAC name of VADNHPOTSMHVFN-UHFFFAOYSA-N (CID 130419517) is [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for VADNHPOTSMHVFN-UHFFFAOYSA-N?
The canonical SMILES for VADNHPOTSMHVFN-UHFFFAOYSA-N is CCNc1nc(Nc2sc(C(=O)N3CCOCC3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of VADNHPOTSMHVFN-UHFFFAOYSA-N?
The InChIKey is VADNHPOTSMHVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2S/c1-3-20-11-10(16(17,18)19)8-21-15(23-11)24-12-9(2)22-13(28-12)14(26)25-4-6-27-7-5-25/h8H,3-7H2,1-2H3,(H2,20,21,23,24).
What are the key properties of VADNHPOTSMHVFN-UHFFFAOYSA-N?
VADNHPOTSMHVFN-UHFFFAOYSA-N has a molecular weight of 416.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for VADNHPOTSMHVFN-UHFFFAOYSA-N is sourced from PubChem (CID 130419517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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