6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide

C23H29N4O3+ — CID 67247266

IUPAC6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide
SMILESCOC1=NC=CC[N+]1(C)C(CCNC(=O)c1cccc(OC)n1)Cc1ccccc1
InChIInChI=1S/C23H28N4O3/c1-27(16-8-14-25-23(27)30-3)19(17-18-9-5-4-6-10-18)13-15-24-22(28)20-11-7-12-21(26-20)29-2/h4-12,14,19H,13,15-17H2,1-3H3/p+1
InChIKeyHTDREGVSOBENFV-UHFFFAOYSA-O
MW409.51 g/mol
LogP2.80
Rot. Bonds8

About 6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide

6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide (PubChem CID 67247266) has the molecular formula C23H29N4O3+ and a molecular weight of 409.51 g/mol. Its IUPAC name is 6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide
PubChem CID67247266
Molecular FormulaC23H29N4O3+
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide
SMILESCOC1=NC=CC[N+]1(C)C(CCNC(=O)c1cccc(OC)n1)Cc1ccccc1
InChIInChI=1S/C23H28N4O3/c1-27(16-8-14-25-23(27)30-3)19(17-18-9-5-4-6-10-18)13-15-24-22(28)20-11-7-12-21(26-20)29-2/h4-12,14,19H,13,15-17H2,1-3H3/p+1
InChIKeyHTDREGVSOBENFV-UHFFFAOYSA-O
XLogP2.80
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide?
The IUPAC name of 6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide (CID 67247266) is 6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide?
The canonical SMILES for 6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide is COC1=NC=CC[N+]1(C)C(CCNC(=O)c1cccc(OC)n1)Cc1ccccc1.
What is the InChIKey of 6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide?
The InChIKey is HTDREGVSOBENFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O3/c1-27(16-8-14-25-23(27)30-3)19(17-18-9-5-4-6-10-18)13-15-24-22(28)20-11-7-12-21(26-20)29-2/h4-12,14,19H,13,15-17H2,1-3H3/p+1.
What are the key properties of 6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide?
6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[3-(2-methoxy-3-methyl-4H-pyrimidin-3-ium-3-yl)-4-phenylbutyl]pyridine-2-carboxamide is sourced from PubChem (CID 67247266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).