2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C12H19N7O3S — CID 139062013

IUPAC2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCN(C)C=O.Cc1cc(=O)[nH]c(=S)[nH]1.Nc1cc(=O)[nH]c(N)n1
InChIInChI=1S/C5H6N2OS.C4H6N4O.C3H7NO/c1-3-2-4(8)7-5(9)6-3;5-2-1-3(9)8-4(6)7-2;1-4(2)3-5/h2H,1H3,(H2,6,7,8,9);1H,(H5,5,6,7,8,9);3H,1-2H3
InChIKeyBGXOCCXWSVEJJW-UHFFFAOYSA-N
MW341.40 g/mol
LogP-0.62
Rot. Bonds1

About 2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 139062013) has the molecular formula C12H19N7O3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID139062013
Molecular FormulaC12H19N7O3S
Molecular Weight341.40 g/mol
Exact Mass341.13
IUPAC Name2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCN(C)C=O.Cc1cc(=O)[nH]c(=S)[nH]1.Nc1cc(=O)[nH]c(N)n1
InChIInChI=1S/C5H6N2OS.C4H6N4O.C3H7NO/c1-3-2-4(8)7-5(9)6-3;5-2-1-3(9)8-4(6)7-2;1-4(2)3-5/h2H,1H3,(H2,6,7,8,9);1H,(H5,5,6,7,8,9);3H,1-2H3
InChIKeyBGXOCCXWSVEJJW-UHFFFAOYSA-N
XLogP-0.62
TPSA166.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one with MolForge

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Related Compounds

2-amino-6-methylpyrimidin-4(3H)-one-2-amino-6-methylpyrimidin-\ 4(1H)-one-dimethylacetamide (1/1/1)
CID 168307945
1-methyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea
CID 135981087
2-amino-4-methyl-1H-pyrimidin-6-one;6-amino-2-sulfanylidene-1H-pyrimidin-4-one
CID 136472656
1,3-dimethyl-1-(methyliminomethyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136484547
ethane;1-methyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 142152113
ethane;formaldehyde;4-methyl-2-(methylamino)-1H-pyrimidin-6-one
CID 142449049
1,1-dimethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 143921327
2-[(1,4-Dimethyl-6-oxopyrimidin-2-yl)amino]-3,6-dimethylpyrimidin-4-one
CID 15133963
N-(1,4-dimethyl-6-oxopyrimidin-2-yl)acetamide
CID 130005122
N-(4-Methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thiourea
CID 135637172
N-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]formamide
CID 136072823
1-ethyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea
CID 137202729

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 139062013) is 2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is CN(C)C=O.Cc1cc(=O)[nH]c(=S)[nH]1.Nc1cc(=O)[nH]c(N)n1.
What is the InChIKey of 2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BGXOCCXWSVEJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS.C4H6N4O.C3H7NO/c1-3-2-4(8)7-5(9)6-3;5-2-1-3(9)8-4(6)7-2;1-4(2)3-5/h2H,1H3,(H2,6,7,8,9);1H,(H5,5,6,7,8,9);3H,1-2H3.
What are the key properties of 2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 341.40 g/mol, XLogP of -0.62, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1H-pyrimidin-6-one;N,N-dimethylformamide;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 139062013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).