3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide

C18H21N7O2 — CID 46983110

IUPAC3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCc1cc(C)n(CCC(=O)NCCc2nc(-c3cccnc3)n[nH]2)c(=O)n1
InChIInChI=1S/C18H21N7O2/c1-12-10-13(2)25(18(27)21-12)9-6-16(26)20-8-5-15-22-17(24-23-15)14-4-3-7-19-11-14/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,26)(H,22,23,24)
InChIKeyOMYBBBLDTGNNAV-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.79
Rot. Bonds7

About 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide

3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 46983110) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID46983110
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCc1cc(C)n(CCC(=O)NCCc2nc(-c3cccnc3)n[nH]2)c(=O)n1
InChIInChI=1S/C18H21N7O2/c1-12-10-13(2)25(18(27)21-12)9-6-16(26)20-8-5-15-22-17(24-23-15)14-4-3-7-19-11-14/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,26)(H,22,23,24)
InChIKeyOMYBBBLDTGNNAV-UHFFFAOYSA-N
XLogP0.79
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 46983110) is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide is Cc1cc(C)n(CCC(=O)NCCc2nc(-c3cccnc3)n[nH]2)c(=O)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is OMYBBBLDTGNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-12-10-13(2)25(18(27)21-12)9-6-16(26)20-8-5-15-22-17(24-23-15)14-4-3-7-19-11-14/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,26)(H,22,23,24).
What are the key properties of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 367.41 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 46983110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).