N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine

C14H18F3N3O4S — CID 171558782

IUPACN-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O4S/c1-13(2)23-7-6-22-11(25(3)21)9(10(7)24-13)20-12-18-5-4-8(19-12)14(15,16)17/h4-5,7,9-11H,6H2,1-3H3,(H,18,19,20)/t7-,9+,10-,11+,25?/m0/s1
InChIKeyMTJCLZNZRDKOBE-MYOOWFIOSA-N
MW381.38 g/mol
LogP1.53
Rot. Bonds3

About N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171558782) has the molecular formula C14H18F3N3O4S and a molecular weight of 381.38 g/mol. Its IUPAC name is N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID171558782
Molecular FormulaC14H18F3N3O4S
Molecular Weight381.38 g/mol
Exact Mass381.10
IUPAC NameN-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O4S/c1-13(2)23-7-6-22-11(25(3)21)9(10(7)24-13)20-12-18-5-4-8(19-12)14(15,16)17/h4-5,7,9-11H,6H2,1-3H3,(H,18,19,20)/t7-,9+,10-,11+,25?/m0/s1
InChIKeyMTJCLZNZRDKOBE-MYOOWFIOSA-N
XLogP1.53
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 167221688
(3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 171556752
(3aS,7S,7aR)-2,2,5-trimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171556876
N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 171556967
[(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
CID 171556993
[(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
CID 171557123
(3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 171557717
(3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 171558063
[(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
CID 171558532
(3aS,7S,7aR)-2,2-dimethyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171558573
2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite
CID 178007537
2-[[(3aR,7R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl]oxy]-4-(trifluoromethyl)pyrimidine
CID 178008518

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 171558782) is N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine is CS(=O)[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MTJCLZNZRDKOBE-MYOOWFIOSA-N. The full InChI is InChI=1S/C14H18F3N3O4S/c1-13(2)23-7-6-22-11(25(3)21)9(10(7)24-13)20-12-18-5-4-8(19-12)14(15,16)17/h4-5,7,9-11H,6H2,1-3H3,(H,18,19,20)/t7-,9+,10-,11+,25?/m0/s1.
What are the key properties of N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 381.38 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171558782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).