N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide

C14H20N5O3+ — CID 153398234

IUPACN-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide
SMILESCCn1cc(NC(=O)C2CN3CCCNC3[N+]2=O)ccc1=O
InChIInChI=1S/C14H19N5O3/c1-2-17-8-10(4-5-12(17)20)16-13(21)11-9-18-7-3-6-15-14(18)19(11)22/h4-5,8,11,14-15H,2-3,6-7,9H2,1H3/p+1
InChIKeyHEARNLJHUGWJPN-UHFFFAOYSA-O
MW306.35 g/mol
LogP-0.45
Rot. Bonds3

About N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide

N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide (PubChem CID 153398234) has the molecular formula C14H20N5O3+ and a molecular weight of 306.35 g/mol. Its IUPAC name is N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide
PubChem CID153398234
Molecular FormulaC14H20N5O3+
Molecular Weight306.35 g/mol
Exact Mass306.16
IUPAC NameN-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide
SMILESCCn1cc(NC(=O)C2CN3CCCNC3[N+]2=O)ccc1=O
InChIInChI=1S/C14H19N5O3/c1-2-17-8-10(4-5-12(17)20)16-13(21)11-9-18-7-3-6-15-14(18)19(11)22/h4-5,8,11,14-15H,2-3,6-7,9H2,1H3/p+1
InChIKeyHEARNLJHUGWJPN-UHFFFAOYSA-O
XLogP-0.45
TPSA86.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide?
The IUPAC name of N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide (CID 153398234) is N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide.
What is the SMILES notation for N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide?
The canonical SMILES for N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide is CCn1cc(NC(=O)C2CN3CCCNC3[N+]2=O)ccc1=O.
What is the InChIKey of N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide?
The InChIKey is HEARNLJHUGWJPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N5O3/c1-2-17-8-10(4-5-12(17)20)16-13(21)11-9-18-7-3-6-15-14(18)19(11)22/h4-5,8,11,14-15H,2-3,6-7,9H2,1H3/p+1.
What are the key properties of N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide?
N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide has a molecular weight of 306.35 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyrimidin-1-ium-2-carboxamide is sourced from PubChem (CID 153398234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).