N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine)

C21H31N13O3S2 — CID 139062604

IUPACN,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine)
SMILESCN(C)C=O.Cc1c[nH]c(=S)[nH]c1=O.Cc1c[nH]c(=S)[nH]c1=O.Nc1ccnc(N)n1.Nc1ccnc(N)n1
InChIInChI=1S/2C5H6N2OS.2C4H6N4.C3H7NO/c2*1-3-2-6-5(9)7-4(3)8;2*5-3-1-2-7-4(6)8-3;1-4(2)3-5/h2*2H,1H3,(H2,6,7,8,9);2*1-2H,(H4,5,6,7,8);3H,1-2H3
InChIKeyBUCPKNKVFYWFSD-UHFFFAOYSA-N
MW577.70 g/mol
LogP0.47
Rot. Bonds1

About N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine)

N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine) (PubChem CID 139062604) has the molecular formula C21H31N13O3S2 and a molecular weight of 577.70 g/mol. Its IUPAC name is N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine).

Molecular Properties

Compound NameN,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine)
PubChem CID139062604
Molecular FormulaC21H31N13O3S2
Molecular Weight577.70 g/mol
Exact Mass577.21
IUPAC NameN,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine)
SMILESCN(C)C=O.Cc1c[nH]c(=S)[nH]c1=O.Cc1c[nH]c(=S)[nH]c1=O.Nc1ccnc(N)n1.Nc1ccnc(N)n1
InChIInChI=1S/2C5H6N2OS.2C4H6N4.C3H7NO/c2*1-3-2-6-5(9)7-4(3)8;2*5-3-1-2-7-4(6)8-3;1-4(2)3-5/h2*2H,1H3,(H2,6,7,8,9);2*1-2H,(H4,5,6,7,8);3H,1-2H3
InChIKeyBUCPKNKVFYWFSD-UHFFFAOYSA-N
XLogP0.47
TPSA273.25 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 50.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine)?
The IUPAC name of N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine) (CID 139062604) is N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine).
What is the SMILES notation for N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine)?
The canonical SMILES for N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine) is CN(C)C=O.Cc1c[nH]c(=S)[nH]c1=O.Cc1c[nH]c(=S)[nH]c1=O.Nc1ccnc(N)n1.Nc1ccnc(N)n1.
What is the InChIKey of N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine)?
The InChIKey is BUCPKNKVFYWFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6N2OS.2C4H6N4.C3H7NO/c2*1-3-2-6-5(9)7-4(3)8;2*5-3-1-2-7-4(6)8-3;1-4(2)3-5/h2*2H,1H3,(H2,6,7,8,9);2*1-2H,(H4,5,6,7,8);3H,1-2H3.
What are the key properties of N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine)?
N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine) has a molecular weight of 577.70 g/mol, XLogP of 0.47, 1 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;bis(5-methyl-2-sulfanylidene-1H-pyrimidin-4-one);bis(pyrimidine-2,4-diamine) is sourced from PubChem (CID 139062604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).