2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile

C22H20N4O3 — CID 162527169

IUPAC2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
SMILESC=C(C#N)CNc1c(OCCOC)ccc2ccc(-c3nccc(C=O)n3)cc12
InChIInChI=1S/C22H20N4O3/c1-15(12-23)13-25-21-19-11-17(22-24-8-7-18(14-27)26-22)4-3-16(19)5-6-20(21)29-10-9-28-2/h3-8,11,14,25H,1,9-10,13H2,2H3
InChIKeyHJNYMJKEENLYLC-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.63
Rot. Bonds9

About 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile

2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile (PubChem CID 162527169) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
PubChem CID162527169
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
SMILESC=C(C#N)CNc1c(OCCOC)ccc2ccc(-c3nccc(C=O)n3)cc12
InChIInChI=1S/C22H20N4O3/c1-15(12-23)13-25-21-19-11-17(22-24-8-7-18(14-27)26-22)4-3-16(19)5-6-20(21)29-10-9-28-2/h3-8,11,14,25H,1,9-10,13H2,2H3
InChIKeyHJNYMJKEENLYLC-UHFFFAOYSA-N
XLogP3.63
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine
CID 162527168
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide
CID 162526559
N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
CID 162527877
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyridine-4-carboxamide
CID 162527069
3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
CID 162527792
2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide
CID 162528122
3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide
CID 167350048
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 162528123
4-amino-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 162526989
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxamide
CID 162526582
methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate
CID 162526568
2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile
CID 166914813

Frequently Asked Questions

What is the IUPAC name of 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile (CID 162527169) is 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile is C=C(C#N)CNc1c(OCCOC)ccc2ccc(-c3nccc(C=O)n3)cc12.
What is the InChIKey of 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?
The InChIKey is HJNYMJKEENLYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-15(12-23)13-25-21-19-11-17(22-24-8-7-18(14-27)26-22)4-3-16(19)5-6-20(21)29-10-9-28-2/h3-8,11,14,25H,1,9-10,13H2,2H3.
What are the key properties of 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?
2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile has a molecular weight of 388.43 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile is sourced from PubChem (CID 162527169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).