2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide

C21H20N4O4 — CID 130181591

IUPAC2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide
SMILESCc1cc(NC(C)C(N)=O)nc(-c2ccc(Oc3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C21H20N4O4/c1-12-9-19(24-13(2)20(22)26)25-21(23-12)14-3-5-15(6-4-14)29-16-7-8-17-18(10-16)28-11-27-17/h3-10,13H,11H2,1-2H3,(H2,22,26)(H,23,24,25)
InChIKeyBXWDGSJPUMXXMN-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.26
Rot. Bonds6

About 2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide

2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide (PubChem CID 130181591) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide
PubChem CID130181591
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide
SMILESCc1cc(NC(C)C(N)=O)nc(-c2ccc(Oc3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C21H20N4O4/c1-12-9-19(24-13(2)20(22)26)25-21(23-12)14-3-5-15(6-4-14)29-16-7-8-17-18(10-16)28-11-27-17/h3-10,13H,11H2,1-2H3,(H2,22,26)(H,23,24,25)
InChIKeyBXWDGSJPUMXXMN-UHFFFAOYSA-N
XLogP3.26
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
CID 130262815
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 71290062
(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
CID 130262477
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide
CID 167856891
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 144695994
4-(1,3-benzodioxol-5-yloxy)-2-(propan-2-ylamino)butanamide
CID 63039494
2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide
CID 43403044
2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine
CID 43557789
ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 39331926
methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate
CID 18629122

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide?
The IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide (CID 130181591) is 2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for 2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide?
The canonical SMILES for 2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide is Cc1cc(NC(C)C(N)=O)nc(-c2ccc(Oc3ccc4c(c3)OCO4)cc2)n1.
What is the InChIKey of 2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide?
The InChIKey is BXWDGSJPUMXXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-12-9-19(24-13(2)20(22)26)25-21(23-12)14-3-5-15(6-4-14)29-16-7-8-17-18(10-16)28-11-27-17/h3-10,13H,11H2,1-2H3,(H2,22,26)(H,23,24,25).
What are the key properties of 2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide?
2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide has a molecular weight of 392.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 130181591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).