1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea

C17H17N5O2 — CID 46908048

IUPAC1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
SMILESO=C(Nc1ccncn1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C17H17N5O2/c23-16-11-4-3-5-12(15(11)13-6-1-2-9-22(13)16)20-17(24)21-14-7-8-18-10-19-14/h3-5,7-8,10,13H,1-2,6,9H2,(H2,18,19,20,21,24)
InChIKeyDKAQTDPUAXRGBO-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.80
Rot. Bonds2

About 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea

1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea (PubChem CID 46908048) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea.

Molecular Properties

Compound Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
PubChem CID46908048
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
SMILESO=C(Nc1ccncn1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C17H17N5O2/c23-16-11-4-3-5-12(15(11)13-6-1-2-9-22(13)16)20-17(24)21-14-7-8-18-10-19-14/h3-5,7-8,10,13H,1-2,6,9H2,(H2,18,19,20,21,24)
InChIKeyDKAQTDPUAXRGBO-UHFFFAOYSA-N
XLogP2.80
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea with MolForge

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Related Compounds

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CID 57748689
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Jnk-IN-8
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8-methyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
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CID 5328647
(2e)-N-[(1,2-Dimethyl-1h-Indol-3-Yl)methyl]-N-Methyl-3-(7-Oxo-5,6,7,8-Tetrahydro-1,8-Naphthyridin-3-Yl)prop-2-Enamide
CID 6539898
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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea?
The IUPAC name of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea (CID 46908048) is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea.
What is the SMILES notation for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea?
The canonical SMILES for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea is O=C(Nc1ccncn1)Nc1cccc2c1C1CCCCN1C2=O.
What is the InChIKey of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea?
The InChIKey is DKAQTDPUAXRGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-16-11-4-3-5-12(15(11)13-6-1-2-9-22(13)16)20-17(24)21-14-7-8-18-10-19-14/h3-5,7-8,10,13H,1-2,6,9H2,(H2,18,19,20,21,24).
What are the key properties of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea?
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea has a molecular weight of 323.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea is sourced from PubChem (CID 46908048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).