6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione

C18H16N4O3 — CID 938045

IUPAC6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
SMILESC/C(=N\Cc1cccnc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16N4O3/c1-12(20-11-13-6-5-9-19-10-13)15-16(23)21-18(25)22(17(15)24)14-7-3-2-4-8-14/h2-10,24H,11H2,1H3,(H,21,23,25)/b20-12+
InChIKeyCVWNBPBSIRMOCD-UDWIEESQSA-N
MW336.35 g/mol
LogP1.64
Rot. Bonds4

About 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione

6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione (PubChem CID 938045) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
PubChem CID938045
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
SMILESC/C(=N\Cc1cccnc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16N4O3/c1-12(20-11-13-6-5-9-19-10-13)15-16(23)21-18(25)22(17(15)24)14-7-3-2-4-8-14/h2-10,24H,11H2,1H3,(H,21,23,25)/b20-12+
InChIKeyCVWNBPBSIRMOCD-UDWIEESQSA-N
XLogP1.64
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione (CID 938045) is 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione is C/C(=N\Cc1cccnc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione?
The InChIKey is CVWNBPBSIRMOCD-UDWIEESQSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12(20-11-13-6-5-9-19-10-13)15-16(23)21-18(25)22(17(15)24)14-7-3-2-4-8-14/h2-10,24H,11H2,1H3,(H,21,23,25)/b20-12+.
What are the key properties of 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione?
6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione has a molecular weight of 336.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 938045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).