(2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane

C16H18F3N3O2S — CID 157349226

IUPAC(2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane
SMILESS.[2H]C([2H])(Oc1cc2n(c(=O)n1)CC[C@H](C)N2C)c1cc(F)c(F)cc1F
InChIInChI=1S/C16H16F3N3O2.H2S/c1-9-3-4-22-15(21(9)2)7-14(20-16(22)23)24-8-10-5-12(18)13(19)6-11(10)17;/h5-7,9H,3-4,8H2,1-2H3;1H2/t9-;/m0./s1/i8D2;
InChIKeyBHIHIXCEVYUCHG-CNCJEFPYSA-N
MW375.41 g/mol
LogP2.58
Rot. Bonds3

About (2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane

(2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane (PubChem CID 157349226) has the molecular formula C16H18F3N3O2S and a molecular weight of 375.41 g/mol. Its IUPAC name is (2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane.

Molecular Properties

Compound Name(2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane
PubChem CID157349226
Molecular FormulaC16H18F3N3O2S
Molecular Weight375.41 g/mol
Exact Mass375.12
IUPAC Name(2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane
SMILESS.[2H]C([2H])(Oc1cc2n(c(=O)n1)CC[C@H](C)N2C)c1cc(F)c(F)cc1F
InChIInChI=1S/C16H16F3N3O2.H2S/c1-9-3-4-22-15(21(9)2)7-14(20-16(22)23)24-8-10-5-12(18)13(19)6-11(10)17;/h5-7,9H,3-4,8H2,1-2H3;1H2/t9-;/m0./s1/i8D2;
InChIKeyBHIHIXCEVYUCHG-CNCJEFPYSA-N
XLogP2.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane?
The IUPAC name of (2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane (CID 157349226) is (2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane.
What is the SMILES notation for (2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane?
The canonical SMILES for (2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane is S.[2H]C([2H])(Oc1cc2n(c(=O)n1)CC[C@H](C)N2C)c1cc(F)c(F)cc1F.
What is the InChIKey of (2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane?
The InChIKey is BHIHIXCEVYUCHG-CNCJEFPYSA-N. The full InChI is InChI=1S/C16H16F3N3O2.H2S/c1-9-3-4-22-15(21(9)2)7-14(20-16(22)23)24-8-10-5-12(18)13(19)6-11(10)17;/h5-7,9H,3-4,8H2,1-2H3;1H2/t9-;/m0./s1/i8D2;.
What are the key properties of (2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane?
(2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane has a molecular weight of 375.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane is sourced from PubChem (CID 157349226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).