2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol

C11H19N5O3S — CID 106248958

IUPAC2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
SMILESCNc1nc(C)c([N+](=O)[O-])c(NCC(C)(O)CSC)n1
InChIInChI=1S/C11H19N5O3S/c1-7-8(16(18)19)9(15-10(12-3)14-7)13-5-11(2,17)6-20-4/h17H,5-6H2,1-4H3,(H2,12,13,14,15)
InChIKeyPKAOOWMCDVAXBA-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.26
Rot. Bonds7

About 2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol

2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol (PubChem CID 106248958) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
PubChem CID106248958
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
SMILESCNc1nc(C)c([N+](=O)[O-])c(NCC(C)(O)CSC)n1
InChIInChI=1S/C11H19N5O3S/c1-7-8(16(18)19)9(15-10(12-3)14-7)13-5-11(2,17)6-20-4/h17H,5-6H2,1-4H3,(H2,12,13,14,15)
InChIKeyPKAOOWMCDVAXBA-UHFFFAOYSA-N
XLogP1.26
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 103731229
2-N,6-dimethyl-4-N-[(1-methylcyclopropyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 114102495
1-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106249084
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 114163835
1-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-2-methylpentan-2-ol
CID 106296268
2-N,4-N-diethyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 18801447
2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol
CID 114044118
N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343428
1-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106257823
2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 106424456
3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol
CID 106198575
1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 114094055

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol?
The IUPAC name of 2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol (CID 106248958) is 2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol is CNc1nc(C)c([N+](=O)[O-])c(NCC(C)(O)CSC)n1.
What is the InChIKey of 2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol?
The InChIKey is PKAOOWMCDVAXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-7-8(16(18)19)9(15-10(12-3)14-7)13-5-11(2,17)6-20-4/h17H,5-6H2,1-4H3,(H2,12,13,14,15).
What are the key properties of 2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol?
2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol has a molecular weight of 301.37 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 106248958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).