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

C14H18F3N3O3S — CID 171556967

IUPACN-[(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
SMILESCS[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O3S/c1-13(2)22-7-6-21-11(24-3)9(10(7)23-13)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+/m0/s1
InChIKeyCNMIGXYCERDYPL-CDEVMZEPSA-N
MW365.38 g/mol
LogP2.52
Rot. Bonds3

About 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

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 (PubChem CID 171556967) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID171556967
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC NameN-[(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
SMILESCS[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O3S/c1-13(2)22-7-6-21-11(24-3)9(10(7)23-13)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+/m0/s1
InChIKeyCNMIGXYCERDYPL-CDEVMZEPSA-N
XLogP2.52
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS[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-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is CNMIGXYCERDYPL-CDEVMZEPSA-N. The full InChI is InChI=1S/C14H18F3N3O3S/c1-13(2)22-7-6-21-11(24-3)9(10(7)23-13)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+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 365.38 g/mol, XLogP of 2.52, 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-methylsulfanyl-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 171556967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).