1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea

C20H22N4O5 — CID 19386977

IUPAC1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCC1=C(n2ccccc2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C20H22N4O5/c1-4-21-19(26)22-12-15-18(23-10-6-5-7-17(23)25)14-11-13(24(27)28)8-9-16(14)29-20(15,2)3/h5-11H,4,12H2,1-3H3,(H2,21,22,26)
InChIKeyHSYYKTFOPIXFEU-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.51
Rot. Bonds5

About 1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea

1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea (PubChem CID 19386977) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea
PubChem CID19386977
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCC1=C(n2ccccc2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C20H22N4O5/c1-4-21-19(26)22-12-15-18(23-10-6-5-7-17(23)25)14-11-13(24(27)28)8-9-16(14)29-20(15,2)3/h5-11H,4,12H2,1-3H3,(H2,21,22,26)
InChIKeyHSYYKTFOPIXFEU-UHFFFAOYSA-N
XLogP2.51
TPSA115.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]acetamide
CID 19386875
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyridin-2-one
CID 19387039
1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea
CID 19387245
methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
CID 19387224
1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea
CID 19387181
N-[3-(hydroxymethyl)-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]acetamide
CID 19880340
3-[[ethyl(hydroxy)amino]methyl]-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 19386937
3-(diethylaminomethyl)-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228746
3-nitro-1-(2,2,3-trimethyl-6-nitrochromen-4-yl)pyridin-2-one
CID 22122698
N-[2,2,5-trimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]acetamide
CID 142637660
N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-hydroxyformamide
CID 19387024
methyl 2,2,3-trimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carboxylate
CID 22122789

Frequently Asked Questions

What is the IUPAC name of 1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea (CID 19386977) is 1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea is CCNC(=O)NCC1=C(n2ccccc2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C.
What is the InChIKey of 1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea?
The InChIKey is HSYYKTFOPIXFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-4-21-19(26)22-12-15-18(23-10-6-5-7-17(23)25)14-11-13(24(27)28)8-9-16(14)29-20(15,2)3/h5-11H,4,12H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea?
1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea has a molecular weight of 398.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea is sourced from PubChem (CID 19386977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).