2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide

C21H19N5O2 — CID 162526559

IUPAC2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3nccc(C(=O)NC)n3)cc12
InChIInChI=1S/C21H19N5O2/c1-13(11-22)12-25-19-16-10-15(5-4-14(16)6-7-18(19)28-3)20-24-9-8-17(26-20)21(27)23-2/h4-10,25H,1,12H2,2-3H3,(H,23,27)
InChIKeyJYORFBBWXLXUAM-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.16
Rot. Bonds6

About 2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide

2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide (PubChem CID 162526559) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide
PubChem CID162526559
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3nccc(C(=O)NC)n3)cc12
InChIInChI=1S/C21H19N5O2/c1-13(11-22)12-25-19-16-10-15(5-4-14(16)6-7-18(19)28-3)20-24-9-8-17(26-20)21(27)23-2/h4-10,25H,1,12H2,2-3H3,(H,23,27)
InChIKeyJYORFBBWXLXUAM-UHFFFAOYSA-N
XLogP3.16
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyridine-4-carboxamide
CID 162527069
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxamide
CID 162526582
2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide
CID 162528122
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 162528123
N-[2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-pyridinyl]-1-methylpyrazole-4-carboxamide
CID 162527491
4-amino-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 162526989
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
N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide
CID 166914815
2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile
CID 166914813
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[(3S)-1-methylpiperidin-3-yl]pyridine-2-carboxamide
CID 162527301
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-(1-methyl-2-oxopiperidin-4-yl)pyridine-2-carboxamide
CID 162527594

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide (CID 162526559) is 2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide is C=C(C#N)CNc1c(OC)ccc2ccc(-c3nccc(C(=O)NC)n3)cc12.
What is the InChIKey of 2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is JYORFBBWXLXUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13(11-22)12-25-19-16-10-15(5-4-14(16)6-7-18(19)28-3)20-24-9-8-17(26-20)21(27)23-2/h4-10,25H,1,12H2,2-3H3,(H,23,27).
What are the key properties of 2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide?
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 162526559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).