N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C16H17ClF2N4S — CID 169180432

IUPACN-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCc1nc2c(s1)CCCC2Nc1nc(C2CC2)nc(Cl)c1C(F)F
InChIInChI=1S/C16H17ClF2N4S/c1-7-20-12-9(3-2-4-10(12)24-7)21-16-11(14(18)19)13(17)22-15(23-16)8-5-6-8/h8-9,14H,2-6H2,1H3,(H,21,22,23)
InChIKeyYZKNPAGGBJUKGH-UHFFFAOYSA-N
MW370.86 g/mol
LogP5.20
Rot. Bonds4

About N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 169180432) has the molecular formula C16H17ClF2N4S and a molecular weight of 370.86 g/mol. Its IUPAC name is N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID169180432
Molecular FormulaC16H17ClF2N4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC NameN-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCc1nc2c(s1)CCCC2Nc1nc(C2CC2)nc(Cl)c1C(F)F
InChIInChI=1S/C16H17ClF2N4S/c1-7-20-12-9(3-2-4-10(12)24-7)21-16-11(14(18)19)13(17)22-15(23-16)8-5-6-8/h8-9,14H,2-6H2,1H3,(H,21,22,23)
InChIKeyYZKNPAGGBJUKGH-UHFFFAOYSA-N
XLogP5.20
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 169180432) is N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is Cc1nc2c(s1)CCCC2Nc1nc(C2CC2)nc(Cl)c1C(F)F.
What is the InChIKey of N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is YZKNPAGGBJUKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N4S/c1-7-20-12-9(3-2-4-10(12)24-7)21-16-11(14(18)19)13(17)22-15(23-16)8-5-6-8/h8-9,14H,2-6H2,1H3,(H,21,22,23).
What are the key properties of N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 370.86 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-cyclopropyl-5-(difluoromethyl)pyrimidin-4-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 169180432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).