1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde

C25H26N4O2 — CID 142580119

IUPAC1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde
SMILESCc1nccc(N2CCCc3nc(C4(C=O)CC(OCc5ccccc5)C4)ccc32)n1
InChIInChI=1S/C25H26N4O2/c1-18-26-12-11-24(27-18)29-13-5-8-21-22(29)9-10-23(28-21)25(17-30)14-20(15-25)31-16-19-6-3-2-4-7-19/h2-4,6-7,9-12,17,20H,5,8,13-16H2,1H3
InChIKeyPLRLDNQFRKGVRB-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.08
Rot. Bonds6

About 1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde

1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde (PubChem CID 142580119) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde
PubChem CID142580119
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde
SMILESCc1nccc(N2CCCc3nc(C4(C=O)CC(OCc5ccccc5)C4)ccc32)n1
InChIInChI=1S/C25H26N4O2/c1-18-26-12-11-24(27-18)29-13-5-8-21-22(29)9-10-23(28-21)25(17-30)14-20(15-25)31-16-19-6-3-2-4-7-19/h2-4,6-7,9-12,17,20H,5,8,13-16H2,1H3
InChIKeyPLRLDNQFRKGVRB-UHFFFAOYSA-N
XLogP4.08
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde?
The IUPAC name of 1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde (CID 142580119) is 1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde.
What is the SMILES notation for 1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde?
The canonical SMILES for 1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde is Cc1nccc(N2CCCc3nc(C4(C=O)CC(OCc5ccccc5)C4)ccc32)n1.
What is the InChIKey of 1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde?
The InChIKey is PLRLDNQFRKGVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-26-12-11-24(27-18)29-13-5-8-21-22(29)9-10-23(28-21)25(17-30)14-20(15-25)31-16-19-6-3-2-4-7-19/h2-4,6-7,9-12,17,20H,5,8,13-16H2,1H3.
What are the key properties of 1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde?
1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde has a molecular weight of 414.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde is sourced from PubChem (CID 142580119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).