3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C24H16F3N5O4 — CID 90077644

IUPAC3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCOc1ccc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C24H16F3N5O4/c1-36-19-8-5-13(10-29-19)17-6-7-18-20(30-17)21-16(11-28-18)22(34)31(12-33)23(35)32(21)15-4-2-3-14(9-15)24(25,26)27/h2-11,33H,12H2,1H3
InChIKeyOBFPVBRQOWCLOH-UHFFFAOYSA-N
MW495.42 g/mol
LogP3.13
Rot. Bonds4

About 3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077644) has the molecular formula C24H16F3N5O4 and a molecular weight of 495.42 g/mol. Its IUPAC name is 3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077644
Molecular FormulaC24H16F3N5O4
Molecular Weight495.42 g/mol
Exact Mass495.12
IUPAC Name3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCOc1ccc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C24H16F3N5O4/c1-36-19-8-5-13(10-29-19)17-6-7-18-20(30-17)21-16(11-28-18)22(34)31(12-33)23(35)32(21)15-4-2-3-14(9-15)24(25,26)27/h2-11,33H,12H2,1H3
InChIKeyOBFPVBRQOWCLOH-UHFFFAOYSA-N
XLogP3.13
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077644) is 3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is COc1ccc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is OBFPVBRQOWCLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O4/c1-36-19-8-5-13(10-29-19)17-6-7-18-20(30-17)21-16(11-28-18)22(34)31(12-33)23(35)32(21)15-4-2-3-14(9-15)24(25,26)27/h2-11,33H,12H2,1H3.
What are the key properties of 3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 495.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).