5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine

C14H17FN4OS — CID 137338049

IUPAC5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine
SMILESCOc1nc(NCCc2nc3c(s2)CCCC3)ncc1F
InChIInChI=1S/C14H17FN4OS/c1-20-13-9(15)8-17-14(19-13)16-7-6-12-18-10-4-2-3-5-11(10)21-12/h8H,2-7H2,1H3,(H,16,17,19)
InChIKeyDGWBTLDZYFVHBP-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.61
Rot. Bonds5

About 5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine

5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine (PubChem CID 137338049) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine
PubChem CID137338049
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine
SMILESCOc1nc(NCCc2nc3c(s2)CCCC3)ncc1F
InChIInChI=1S/C14H17FN4OS/c1-20-13-9(15)8-17-14(19-13)16-7-6-12-18-10-4-2-3-5-11(10)21-12/h8H,2-7H2,1H3,(H,16,17,19)
InChIKeyDGWBTLDZYFVHBP-UHFFFAOYSA-N
XLogP2.61
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine (CID 137338049) is 5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine is COc1nc(NCCc2nc3c(s2)CCCC3)ncc1F.
What is the InChIKey of 5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine?
The InChIKey is DGWBTLDZYFVHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c1-20-13-9(15)8-17-14(19-13)16-7-6-12-18-10-4-2-3-5-11(10)21-12/h8H,2-7H2,1H3,(H,16,17,19).
What are the key properties of 5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine?
5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine has a molecular weight of 308.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 137338049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).