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

C24H16F3N5O3 — CID 129088408

IUPAC3-(hydroxymethyl)-9-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCc1ccc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C24H16F3N5O3/c1-13-5-6-14(10-28-13)18-7-8-19-20(30-18)21-17(11-29-19)22(34)31(12-33)23(35)32(21)16-4-2-3-15(9-16)24(25,26)27/h2-11,33H,12H2,1H3
InChIKeyKGJVOLYUADMASG-UHFFFAOYSA-N
MW479.42 g/mol
LogP3.43
Rot. Bonds3

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

3-(hydroxymethyl)-9-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 129088408) has the molecular formula C24H16F3N5O3 and a molecular weight of 479.42 g/mol. Its IUPAC name is 3-(hydroxymethyl)-9-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-9-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID129088408
Molecular FormulaC24H16F3N5O3
Molecular Weight479.42 g/mol
Exact Mass479.12
IUPAC Name3-(hydroxymethyl)-9-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCc1ccc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C24H16F3N5O3/c1-13-5-6-14(10-28-13)18-7-8-19-20(30-18)21-17(11-29-19)22(34)31(12-33)23(35)32(21)16-4-2-3-15(9-16)24(25,26)27/h2-11,33H,12H2,1H3
InChIKeyKGJVOLYUADMASG-UHFFFAOYSA-N
XLogP3.43
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 3-(hydroxymethyl)-9-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 129088408) is 3-(hydroxymethyl)-9-(6-methyl-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-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 3-(hydroxymethyl)-9-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Cc1ccc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 3-(hydroxymethyl)-9-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is KGJVOLYUADMASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O3/c1-13-5-6-14(10-28-13)18-7-8-19-20(30-18)21-17(11-29-19)22(34)31(12-33)23(35)32(21)16-4-2-3-15(9-16)24(25,26)27/h2-11,33H,12H2,1H3.
What are the key properties of 3-(hydroxymethyl)-9-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
3-(hydroxymethyl)-9-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 479.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-9-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 129088408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).