N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide

C18H18F2N6O3 — CID 175990752

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(OCc2cocn2)cn1
InChIInChI=1S/C18H18F2N6O3/c1-10-4-16(26-17(23-10)18(3,19)20)25-13-5-15(24-11(2)27)21-6-14(13)29-8-12-7-28-9-22-12/h4-7,9H,8H2,1-3H3,(H2,21,23,24,25,26,27)
InChIKeyPRKMETJYNDMYCF-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.56
Rot. Bonds7

About N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide (PubChem CID 175990752) has the molecular formula C18H18F2N6O3 and a molecular weight of 404.38 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide
PubChem CID175990752
Molecular FormulaC18H18F2N6O3
Molecular Weight404.38 g/mol
Exact Mass404.14
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(OCc2cocn2)cn1
InChIInChI=1S/C18H18F2N6O3/c1-10-4-16(26-17(23-10)18(3,19)20)25-13-5-15(24-11(2)27)21-6-14(13)29-8-12-7-28-9-22-12/h4-7,9H,8H2,1-3H3,(H2,21,23,24,25,26,27)
InChIKeyPRKMETJYNDMYCF-UHFFFAOYSA-N
XLogP3.56
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide (CID 175990752) is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(OCc2cocn2)cn1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide?
The InChIKey is PRKMETJYNDMYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O3/c1-10-4-16(26-17(23-10)18(3,19)20)25-13-5-15(24-11(2)27)21-6-14(13)29-8-12-7-28-9-22-12/h4-7,9H,8H2,1-3H3,(H2,21,23,24,25,26,27).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide has a molecular weight of 404.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(1,3-oxazol-4-ylmethoxy)-2-pyridinyl]acetamide is sourced from PubChem (CID 175990752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).