2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate

C21H24N4O4 — CID 164804466

IUPAC2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate
SMILESCCN(C)c1ccc2c(C)c(CCOC(=O)NCc3ncccn3)c(=O)oc2c1
InChIInChI=1S/C21H24N4O4/c1-4-25(3)15-6-7-16-14(2)17(20(26)29-18(16)12-15)8-11-28-21(27)24-13-19-22-9-5-10-23-19/h5-7,9-10,12H,4,8,11,13H2,1-3H3,(H,24,27)
InChIKeyRLQTWPZZKDARQF-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.82
Rot. Bonds7

About 2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate

2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate (PubChem CID 164804466) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate
PubChem CID164804466
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate
SMILESCCN(C)c1ccc2c(C)c(CCOC(=O)NCc3ncccn3)c(=O)oc2c1
InChIInChI=1S/C21H24N4O4/c1-4-25(3)15-6-7-16-14(2)17(20(26)29-18(16)12-15)8-11-28-21(27)24-13-19-22-9-5-10-23-19/h5-7,9-10,12H,4,8,11,13H2,1-3H3,(H,24,27)
InChIKeyRLQTWPZZKDARQF-UHFFFAOYSA-N
XLogP2.82
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate?
The IUPAC name of 2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate (CID 164804466) is 2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate.
What is the SMILES notation for 2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate?
The canonical SMILES for 2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate is CCN(C)c1ccc2c(C)c(CCOC(=O)NCc3ncccn3)c(=O)oc2c1.
What is the InChIKey of 2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate?
The InChIKey is RLQTWPZZKDARQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-4-25(3)15-6-7-16-14(2)17(20(26)29-18(16)12-15)8-11-28-21(27)24-13-19-22-9-5-10-23-19/h5-7,9-10,12H,4,8,11,13H2,1-3H3,(H,24,27).
What are the key properties of 2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate?
2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate has a molecular weight of 396.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate is sourced from PubChem (CID 164804466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).