1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea

C21H20N4O2 — CID 99696330

IUPAC1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea
SMILESO=C(Nc1cccnn1)N[C@@H](c1ccccc1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C21H20N4O2/c26-21(23-19-9-4-12-22-25-19)24-20(15-6-2-1-3-7-15)17-10-11-18-16(14-17)8-5-13-27-18/h1-4,6-7,9-12,14,20H,5,8,13H2,(H2,23,24,25,26)/t20-/m0/s1
InChIKeyGSTGWBSCMFOSMP-FQEVSTJZSA-N
MW360.42 g/mol
LogP3.71
Rot. Bonds4

About 1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea

1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea (PubChem CID 99696330) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea.

Molecular Properties

Compound Name1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea
PubChem CID99696330
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea
SMILESO=C(Nc1cccnn1)N[C@@H](c1ccccc1)c1ccc2c(c1)CCCO2
InChIInChI=1S/C21H20N4O2/c26-21(23-19-9-4-12-22-25-19)24-20(15-6-2-1-3-7-15)17-10-11-18-16(14-17)8-5-13-27-18/h1-4,6-7,9-12,14,20H,5,8,13H2,(H2,23,24,25,26)/t20-/m0/s1
InChIKeyGSTGWBSCMFOSMP-FQEVSTJZSA-N
XLogP3.71
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea?
The IUPAC name of 1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea (CID 99696330) is 1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea.
What is the SMILES notation for 1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea?
The canonical SMILES for 1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea is O=C(Nc1cccnn1)N[C@@H](c1ccccc1)c1ccc2c(c1)CCCO2.
What is the InChIKey of 1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea?
The InChIKey is GSTGWBSCMFOSMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N4O2/c26-21(23-19-9-4-12-22-25-19)24-20(15-6-2-1-3-7-15)17-10-11-18-16(14-17)8-5-13-27-18/h1-4,6-7,9-12,14,20H,5,8,13H2,(H2,23,24,25,26)/t20-/m0/s1.
What are the key properties of 1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea?
1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea has a molecular weight of 360.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea is sourced from PubChem (CID 99696330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).