2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one

C10H17N4O+ — CID 135459602

IUPAC2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCC[NH2+]CC2)n1
InChIInChI=1S/C10H16N4O/c1-8-7-9(15)13-10(12-8)14-5-2-3-11-4-6-14/h7,11H,2-6H2,1H3,(H,12,13,15)/p+1
InChIKeyCZZGTZUJBSXVLV-UHFFFAOYSA-O
MW209.27 g/mol
LogP-1.15
Rot. Bonds1

About 2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one

2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135459602) has the molecular formula C10H17N4O+ and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135459602
Molecular FormulaC10H17N4O+
Molecular Weight209.27 g/mol
Exact Mass209.14
IUPAC Name2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CCC[NH2+]CC2)n1
InChIInChI=1S/C10H16N4O/c1-8-7-9(15)13-10(12-8)14-5-2-3-11-4-6-14/h7,11H,2-6H2,1H3,(H,12,13,15)/p+1
InChIKeyCZZGTZUJBSXVLV-UHFFFAOYSA-O
XLogP-1.15
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(diethylamino)-6-methyl-1H-pyrimidin-4-one
CID 135448147
2-[1,4]Diazepan-1-yl-6-methyl-3H-pyrimidin-4-one
CID 135417614
2-(Dibutylamino)-6-methylpyrimidin-4(1H)-one
CID 135547801
2-azepan-1-yl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide
CID 136085481
6-Methyl-2-(piperazin-1-yl)-3,4-dihydropyrimidin-4-one dihydrochloride
CID 137153517
2-(Azepan-1-yl)-6-methylpyrimidin-4-ol
CID 135629606
4-methyl-N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazine-1-carboximidamide
CID 135931796
6-Methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-ol
CID 135505922
2-(1,4-diazepan-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103230
2-(1,4-diazepan-1-yl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136126625
2-[3-(diethylamino)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136350744
2-[2-(diethylamino)ethylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136350752

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one (CID 135459602) is 2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CCC[NH2+]CC2)n1.
What is the InChIKey of 2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is CZZGTZUJBSXVLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N4O/c1-8-7-9(15)13-10(12-8)14-5-2-3-11-4-6-14/h7,11H,2-6H2,1H3,(H,12,13,15)/p+1.
What are the key properties of 2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one?
2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 209.27 g/mol, XLogP of -1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135459602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).