5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane

C12H15N3S — CID 122270217

IUPAC5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane
SMILESc1cc(N2CC3CC2CS3)nc(C2CC2)n1
InChIInChI=1S/C12H15N3S/c1-2-8(1)12-13-4-3-11(14-12)15-6-10-5-9(15)7-16-10/h3-4,8-10H,1-2,5-7H2
InChIKeyVPTWCXGZBHCLOX-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.05
Rot. Bonds2

About 5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane

5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 122270217) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID122270217
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane
SMILESc1cc(N2CC3CC2CS3)nc(C2CC2)n1
InChIInChI=1S/C12H15N3S/c1-2-8(1)12-13-4-3-11(14-12)15-6-10-5-9(15)7-16-10/h3-4,8-10H,1-2,5-7H2
InChIKeyVPTWCXGZBHCLOX-UHFFFAOYSA-N
XLogP2.05
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-thia-5-azabicyclo[2.2.1]heptane
CID 122270230
4-(azetidin-1-yl)-2-cyclopropylpyrimidine
CID 131087729
5-(2,6-dimethylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane
CID 122270226
4-(2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine
CID 171704070
(4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 99633202
4-(2-cyclopropylpyrimidin-4-yl)-2-(difluoromethyl)morpholine
CID 126778282
2-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-thiazole
CID 133298967
4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclopropylpyrimidine
CID 171327094
2-cyclopropyl-4-(4-ethoxypiperidin-1-yl)pyrimidine
CID 133298308
2-(2-cyclopropylpyrimidin-4-yl)-5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126934158
chloro 2-cyclopropylpyrimidine-4-carboxylate
CID 130362648
2-cyclopropyl-4-[4-(6-pyrazol-1-yl-2-pyridinyl)piperazin-1-yl]pyrimidine
CID 163356852

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane (CID 122270217) is 5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane is c1cc(N2CC3CC2CS3)nc(C2CC2)n1.
What is the InChIKey of 5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is VPTWCXGZBHCLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-2-8(1)12-13-4-3-11(14-12)15-6-10-5-9(15)7-16-10/h3-4,8-10H,1-2,5-7H2.
What are the key properties of 5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane?
5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 233.34 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylpyrimidin-4-yl)-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 122270217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).