N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate

C9H18N4O4 — CID 139075184

IUPACN'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate
SMILESCN(C)/C=N/c1cc(=O)n(C)c(=O)n1C.O.O
InChIInChI=1S/C9H14N4O2.2H2O/c1-11(2)6-10-7-5-8(14)13(4)9(15)12(7)3;;/h5-6H,1-4H3;2*1H2/b10-6+;;
InChIKeySIKGAQIRDDBHMP-DOLBFOAYSA-N
MW246.27 g/mol
LogP-2.34
Rot. Bonds2

About N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate

N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate (PubChem CID 139075184) has the molecular formula C9H18N4O4 and a molecular weight of 246.27 g/mol. Its IUPAC name is N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate.

Molecular Properties

Compound NameN'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate
PubChem CID139075184
Molecular FormulaC9H18N4O4
Molecular Weight246.27 g/mol
Exact Mass246.13
IUPAC NameN'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate
SMILESCN(C)/C=N/c1cc(=O)n(C)c(=O)n1C.O.O
InChIInChI=1S/C9H14N4O2.2H2O/c1-11(2)6-10-7-5-8(14)13(4)9(15)12(7)3;;/h5-6H,1-4H3;2*1H2/b10-6+;;
InChIKeySIKGAQIRDDBHMP-DOLBFOAYSA-N
XLogP-2.34
TPSA122.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-N,N-dimethylmethanimidamide
CID 389801
N'-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)-N,N-dimethylimidoformamide
CID 9571606
'N,N-dimethyl-N''-(3-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)imidoformamide'
CID 9547714
N,N-dimethyl-N'-(3-methyl-2,6-dioxopyrimidin-4-yl)methanimidamide
CID 12004656
N''-[3-(cyclopropylmethyl)-1-methyl-2,6-dioxo-4-pyrimidinyl]-N,N-dimethylmethanimidamide
CID 9547723
1-Carbamimidoyl-3-(1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)guanidine
CID 176468647
N'-[3-(cyclopropylmethyl)-1-methyl-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 12004655
6-[(Dimethylamino)methyleneamino]-1,3-dimethylpyrimidine-2,4(1h,3h)-dione dihydrate
CID 129881098
N,N-dimethyl-N'-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methanimidamide
CID 135041491
1-(Diaminomethylidene)-2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)guanidine
CID 5872587
N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylethanimidamide
CID 10632909
N,N-dimethyl-N'-(3-methyl-2,6-dioxo-1-propylpyrimidin-4-yl)methanimidamide
CID 21630303

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate?
The IUPAC name of N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate (CID 139075184) is N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate.
What is the SMILES notation for N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate?
The canonical SMILES for N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate is CN(C)/C=N/c1cc(=O)n(C)c(=O)n1C.O.O.
What is the InChIKey of N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate?
The InChIKey is SIKGAQIRDDBHMP-DOLBFOAYSA-N. The full InChI is InChI=1S/C9H14N4O2.2H2O/c1-11(2)6-10-7-5-8(14)13(4)9(15)12(7)3;;/h5-6H,1-4H3;2*1H2/b10-6+;;.
What are the key properties of N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate?
N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate has a molecular weight of 246.27 g/mol, XLogP of -2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N,N-dimethylmethanimidamide;dihydrate is sourced from PubChem (CID 139075184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).