1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol

C20H25ClN4O3 — CID 144708053

IUPAC1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(N)c(C)c(C3=CCOCC3)n2)c1
InChIInChI=1S/C20H25ClN4O3/c1-12-18(13-3-5-27-6-4-13)24-20(25-19(12)22)14-7-15(21)9-17(8-14)28-11-16(26)10-23-2/h3,7-9,16,23,26H,4-6,10-11H2,1-2H3,(H2,22,24,25)
InChIKeyZNXCUZIIAIEGFD-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.45
Rot. Bonds7

About 1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 144708053) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
PubChem CID144708053
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(N)c(C)c(C3=CCOCC3)n2)c1
InChIInChI=1S/C20H25ClN4O3/c1-12-18(13-3-5-27-6-4-13)24-20(25-19(12)22)14-7-15(21)9-17(8-14)28-11-16(26)10-23-2/h3,7-9,16,23,26H,4-6,10-11H2,1-2H3,(H2,22,24,25)
InChIKeyZNXCUZIIAIEGFD-UHFFFAOYSA-N
XLogP2.45
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol (CID 144708053) is 1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(N)c(C)c(C3=CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is ZNXCUZIIAIEGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-12-18(13-3-5-27-6-4-13)24-20(25-19(12)22)14-7-15(21)9-17(8-14)28-11-16(26)10-23-2/h3,7-9,16,23,26H,4-6,10-11H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 404.90 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-6-(3,6-dihydro-2H-pyran-4-yl)-5-methylpyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 144708053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).