6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine

C19H20ClF2N5O2S — CID 135156971

IUPAC6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc(OCc2ccnc(N)n2)c(Cl)c2sc(NC3CCCC(F)(F)C3)nc12
InChIInChI=1S/C19H20ClF2N5O2S/c1-28-13-7-12(29-9-11-4-6-24-17(23)25-11)14(20)16-15(13)27-18(30-16)26-10-3-2-5-19(21,22)8-10/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyLVWHSRZKELKCML-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.90
Rot. Bonds6

About 6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine

6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine (PubChem CID 135156971) has the molecular formula C19H20ClF2N5O2S and a molecular weight of 455.92 g/mol. Its IUPAC name is 6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine
PubChem CID135156971
Molecular FormulaC19H20ClF2N5O2S
Molecular Weight455.92 g/mol
Exact Mass455.10
IUPAC Name6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc(OCc2ccnc(N)n2)c(Cl)c2sc(NC3CCCC(F)(F)C3)nc12
InChIInChI=1S/C19H20ClF2N5O2S/c1-28-13-7-12(29-9-11-4-6-24-17(23)25-11)14(20)16-15(13)27-18(30-16)26-10-3-2-5-19(21,22)8-10/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyLVWHSRZKELKCML-UHFFFAOYSA-N
XLogP4.90
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine (CID 135156971) is 6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine is COc1cc(OCc2ccnc(N)n2)c(Cl)c2sc(NC3CCCC(F)(F)C3)nc12.
What is the InChIKey of 6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is LVWHSRZKELKCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5O2S/c1-28-13-7-12(29-9-11-4-6-24-17(23)25-11)14(20)16-15(13)27-18(30-16)26-10-3-2-5-19(21,22)8-10/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,26,27)(H2,23,24,25).
What are the key properties of 6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine?
6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine has a molecular weight of 455.92 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 135156971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).