N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine

C19H20F2N6OS — CID 166708905

IUPACN-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(C3CCSCC3)n2)cn1
InChIInChI=1S/C19H20F2N6OS/c1-27-11-13(10-23-27)18-24-15(12-3-6-29-7-4-12)9-17(26-18)25-16-8-14(2-5-22-16)28-19(20)21/h2,5,8-12,19H,3-4,6-7H2,1H3,(H,22,24,25,26)
InChIKeyJHDUUZWWRBLUIO-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.23
Rot. Bonds6

About N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine

N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine (PubChem CID 166708905) has the molecular formula C19H20F2N6OS and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine
PubChem CID166708905
Molecular FormulaC19H20F2N6OS
Molecular Weight418.47 g/mol
Exact Mass418.14
IUPAC NameN-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(C3CCSCC3)n2)cn1
InChIInChI=1S/C19H20F2N6OS/c1-27-11-13(10-23-27)18-24-15(12-3-6-29-7-4-12)9-17(26-18)25-16-8-14(2-5-22-16)28-19(20)21/h2,5,8-12,19H,3-4,6-7H2,1H3,(H,22,24,25,26)
InChIKeyJHDUUZWWRBLUIO-UHFFFAOYSA-N
XLogP4.23
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine?
The IUPAC name of N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine (CID 166708905) is N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine?
The canonical SMILES for N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine is Cn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(C3CCSCC3)n2)cn1.
What is the InChIKey of N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine?
The InChIKey is JHDUUZWWRBLUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6OS/c1-27-11-13(10-23-27)18-24-15(12-3-6-29-7-4-12)9-17(26-18)25-16-8-14(2-5-22-16)28-19(20)21/h2,5,8-12,19H,3-4,6-7H2,1H3,(H,22,24,25,26).
What are the key properties of N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine?
N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine has a molecular weight of 418.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)-6-(thian-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 166708905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).