4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one

C12H21N5O5 — CID 135482014

IUPAC4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCCOC(CNc1nc(N(C)C)[nH]c(=O)c1[N+](=O)[O-])OCC
InChIInChI=1S/C12H21N5O5/c1-5-21-8(22-6-2)7-13-10-9(17(19)20)11(18)15-12(14-10)16(3)4/h8H,5-7H2,1-4H3,(H2,13,14,15,18)
InChIKeyUHYHQMNROZWAKW-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.56
Rot. Bonds9

About 4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one

4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135482014) has the molecular formula C12H21N5O5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135482014
Molecular FormulaC12H21N5O5
Molecular Weight315.33 g/mol
Exact Mass315.15
IUPAC Name4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCCOC(CNc1nc(N(C)C)[nH]c(=O)c1[N+](=O)[O-])OCC
InChIInChI=1S/C12H21N5O5/c1-5-21-8(22-6-2)7-13-10-9(17(19)20)11(18)15-12(14-10)16(3)4/h8H,5-7H2,1-4H3,(H2,13,14,15,18)
InChIKeyUHYHQMNROZWAKW-UHFFFAOYSA-N
XLogP0.56
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(2,2-diethoxyethyl)amino]-5-nitro-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 4380908
2-Amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one
CID 3527156
6-(2,2-Diethoxyethylamino)-1,3-dimethyl-5-nitrosopyrimidine-2,4-dione
CID 15598028
6-(2,2-Dimethoxyethylamino)-1,3-dimethyl-5-nitropyrimidine-2,4-dione
CID 141755744
2-Amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one
CID 5060466
Ethyl 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetate
CID 21815537
6-Amino-2-[2-[bis[2-(2-aminoethoxy)ethyl]amino]ethylamino]-3-methyl-5-nitrosopyrimidin-4-one
CID 101580145
ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate
CID 135444459
ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 135740417
ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 135740419

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one (CID 135482014) is 4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one is CCOC(CNc1nc(N(C)C)[nH]c(=O)c1[N+](=O)[O-])OCC.
What is the InChIKey of 4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is UHYHQMNROZWAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O5/c1-5-21-8(22-6-2)7-13-10-9(17(19)20)11(18)15-12(14-10)16(3)4/h8H,5-7H2,1-4H3,(H2,13,14,15,18).
What are the key properties of 4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one?
4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 315.33 g/mol, XLogP of 0.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135482014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).