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

C19H20F2N6O3S — CID 163856019

IUPACN-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(C3CCS(=O)(=O)CC3)n2)cn1
InChIInChI=1S/C19H20F2N6O3S/c1-27-11-13(10-23-27)18-24-15(12-3-6-31(28,29)7-4-12)9-17(26-18)25-16-8-14(2-5-22-16)30-19(20)21/h2,5,8-12,19H,3-4,6-7H2,1H3,(H,22,24,25,26)
InChIKeyOYJGQIUCAYWQMT-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.91
Rot. Bonds6

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

N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 163856019) has the molecular formula C19H20F2N6O3S and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine
PubChem CID163856019
Molecular FormulaC19H20F2N6O3S
Molecular Weight450.47 g/mol
Exact Mass450.13
IUPAC NameN-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(C3CCS(=O)(=O)CC3)n2)cn1
InChIInChI=1S/C19H20F2N6O3S/c1-27-11-13(10-23-27)18-24-15(12-3-6-31(28,29)7-4-12)9-17(26-18)25-16-8-14(2-5-22-16)30-19(20)21/h2,5,8-12,19H,3-4,6-7H2,1H3,(H,22,24,25,26)
InChIKeyOYJGQIUCAYWQMT-UHFFFAOYSA-N
XLogP2.91
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine (CID 163856019) is N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine is Cn1cc(-c2nc(Nc3cc(OC(F)F)ccn3)cc(C3CCS(=O)(=O)CC3)n2)cn1.
What is the InChIKey of N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is OYJGQIUCAYWQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O3S/c1-27-11-13(10-23-27)18-24-15(12-3-6-31(28,29)7-4-12)9-17(26-18)25-16-8-14(2-5-22-16)30-19(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]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 450.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-2-pyridinyl]-6-(1,1-dioxothian-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 163856019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).