4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one

C17H23N7O — CID 137248018

IUPAC4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
SMILESCc1nnc(N2CCC(c3cc(=O)[nH]c(N4CCCC4)n3)C2)nc1C
InChIInChI=1S/C17H23N7O/c1-11-12(2)21-22-17(18-11)24-8-5-13(10-24)14-9-15(25)20-16(19-14)23-6-3-4-7-23/h9,13H,3-8,10H2,1-2H3,(H,19,20,25)
InChIKeyAXAFCIFEHZCCSZ-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.17
Rot. Bonds3

About 4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one

4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one (PubChem CID 137248018) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
PubChem CID137248018
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
SMILESCc1nnc(N2CCC(c3cc(=O)[nH]c(N4CCCC4)n3)C2)nc1C
InChIInChI=1S/C17H23N7O/c1-11-12(2)21-22-17(18-11)24-8-5-13(10-24)14-9-15(25)20-16(19-14)23-6-3-4-7-23/h9,13H,3-8,10H2,1-2H3,(H,19,20,25)
InChIKeyAXAFCIFEHZCCSZ-UHFFFAOYSA-N
XLogP1.17
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(dimethylamino)-4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137247988
4-[1-(5,6-diethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137247989
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-(1-methylpyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 154767752

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one (CID 137248018) is 4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one is Cc1nnc(N2CCC(c3cc(=O)[nH]c(N4CCCC4)n3)C2)nc1C.
What is the InChIKey of 4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is AXAFCIFEHZCCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c1-11-12(2)21-22-17(18-11)24-8-5-13(10-24)14-9-15(25)20-16(19-14)23-6-3-4-7-23/h9,13H,3-8,10H2,1-2H3,(H,19,20,25).
What are the key properties of 4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 341.42 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137248018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).