methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde

C17H20N4O3 — CID 168939183

IUPACmethanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde
SMILESCO.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC=O
InChIInChI=1S/C16H16N4O2.CH4O/c1-10(22)16(17)14-7-12(3-4-15(14)18-5-6-21)13-8-19-11(2)20-9-13;1-2/h3-4,6-9,17-18H,5H2,1-2H3;2H,1H3/b17-16+;
InChIKeyJUGHBQNBYBBXPC-CMBBICFISA-N
MW328.37 g/mol
LogP1.63
Rot. Bonds6

About methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde

methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde (PubChem CID 168939183) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde.

Molecular Properties

Compound Namemethanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde
PubChem CID168939183
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde
SMILESCO.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC=O
InChIInChI=1S/C16H16N4O2.CH4O/c1-10(22)16(17)14-7-12(3-4-15(14)18-5-6-21)13-8-19-11(2)20-9-13;1-2/h3-4,6-9,17-18H,5H2,1-2H3;2H,1H3/b17-16+;
InChIKeyJUGHBQNBYBBXPC-CMBBICFISA-N
XLogP1.63
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one
CID 166992097
1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one
CID 166992004
2-[4-(2-methylimidazo[1,2-a]pyridin-6-yl)-2-(2-oxopropanimidoyl)anilino]acetic acid
CID 139314312
2-imino-2-[4-(2-oxoethylamino)-3-pyridinyl]acetamide
CID 130322309
2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline
CID 166992136
(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 171400026
6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde
CID 163391670
2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid
CID 90067147
1-[3-(2-hydroxyethylamino)-4-pyridinyl]-1-iminopropan-2-one
CID 123801734
1-[4-(2-methylpyrimidin-5-yl)phenyl]ethanone
CID 105465962
(1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163535121
methyl 4-(2-methylpyrimidin-5-yl)benzoate
CID 90375403

Frequently Asked Questions

What is the IUPAC name of methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde?
The IUPAC name of methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde (CID 168939183) is methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde.
What is the SMILES notation for methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde?
The canonical SMILES for methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde is CO.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC=O.
What is the InChIKey of methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde?
The InChIKey is JUGHBQNBYBBXPC-CMBBICFISA-N. The full InChI is InChI=1S/C16H16N4O2.CH4O/c1-10(22)16(17)14-7-12(3-4-15(14)18-5-6-21)13-8-19-11(2)20-9-13;1-2/h3-4,6-9,17-18H,5H2,1-2H3;2H,1H3/b17-16+;.
What are the key properties of methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde?
methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde has a molecular weight of 328.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde is sourced from PubChem (CID 168939183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).