2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one

C23H20N3O2P — CID 135489870

IUPAC2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one
SMILESCOc1nc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C23H20N3O2P/c1-28-23-24-21(17-22(27)25-23)26-29(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,24,25,27)
InChIKeyNLIDPNHAYRHPQA-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.59
Rot. Bonds5

About 2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one

2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one (PubChem CID 135489870) has the molecular formula C23H20N3O2P and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one
PubChem CID135489870
Molecular FormulaC23H20N3O2P
Molecular Weight401.41 g/mol
Exact Mass401.13
IUPAC Name2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one
SMILESCOc1nc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C23H20N3O2P/c1-28-23-24-21(17-22(27)25-23)26-29(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,24,25,27)
InChIKeyNLIDPNHAYRHPQA-UHFFFAOYSA-N
XLogP3.59
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one (CID 135489870) is 2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one is COc1nc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one?
The InChIKey is NLIDPNHAYRHPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N3O2P/c1-28-23-24-21(17-22(27)25-23)26-29(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,24,25,27).
What are the key properties of 2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one?
2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one has a molecular weight of 401.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(triphenyl-λ5-phosphanylidene)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135489870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).