1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C26H23N5O3 — CID 163526904

IUPAC1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCC(C)(C)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(CO)nc5)nc4c32)cc1
InChIInChI=1S/C26H23N5O3/c1-26(2,3)16-5-8-18(9-6-16)31-23-19(24(33)30-25(31)34)13-28-21-11-10-20(29-22(21)23)15-4-7-17(14-32)27-12-15/h4-13,32H,14H2,1-3H3,(H,30,33,34)
InChIKeyDPOHHFSJDZVFSA-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.47
Rot. Bonds3

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

1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 163526904) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID163526904
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCC(C)(C)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(CO)nc5)nc4c32)cc1
InChIInChI=1S/C26H23N5O3/c1-26(2,3)16-5-8-18(9-6-16)31-23-19(24(33)30-25(31)34)13-28-21-11-10-20(29-22(21)23)15-4-7-17(14-32)27-12-15/h4-13,32H,14H2,1-3H3,(H,30,33,34)
InChIKeyDPOHHFSJDZVFSA-UHFFFAOYSA-N
XLogP3.47
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[1-(4-tert-butylphenyl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide
CID 129088403
2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
CID 90077575
9-[6-(hydroxymethyl)-3-pyridinyl]-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 90077663
2-[4-[2,4-dioxo-9-(2-piperazin-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile
CID 129089263
9-(6-amino-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;bis(9-[6-(hydroxymethyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione);9-(6-methyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 161369901
2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-2-oxo-3H-imidazo[4,5-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
CID 45254777
9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438427
9-[2-(hydroxymethyl)pyrimidin-5-yl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 118329014
[5-(4-tert-butylphenyl)-2-pyridinyl]methanol
CID 139170729
[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-cyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
CID 86303429
1-[1-(3-methoxyprop-1-en-2-yl)piperidin-4-yl]-9-(2-methylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 129088451
5-[10-[4-(2-cyanopropan-2-yl)phenyl]-9-oxopyrido[3,2-h][1,5]naphthyridin-2-yl]pyridine-2-carbonitrile
CID 71112980

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 163526904) is 1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CC(C)(C)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(CO)nc5)nc4c32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is DPOHHFSJDZVFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-26(2,3)16-5-8-18(9-6-16)31-23-19(24(33)30-25(31)34)13-28-21-11-10-20(29-22(21)23)15-4-7-17(14-32)27-12-15/h4-13,32H,14H2,1-3H3,(H,30,33,34).
What are the key properties of 1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 453.50 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 163526904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).