(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid

C14H20N6O6S — CID 137331932

IUPAC(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1nc(N2CCOC[C@@H]2C)nc(-n2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3.CH4O3S/c1-9-7-22-6-5-18(9)13-15-10(2)11(19(20)21)12(16-13)17-4-3-14-8-17;1-5(2,3)4/h3-4,8-9H,5-7H2,1-2H3;1H3,(H,2,3,4)/t9-;/m0./s1
InChIKeyBHTKJWQHICPXFY-FVGYRXGTSA-N
MW400.42 g/mol
LogP0.61
Rot. Bonds3

About (3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid

(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid (PubChem CID 137331932) has the molecular formula C14H20N6O6S and a molecular weight of 400.42 g/mol. Its IUPAC name is (3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid.

Molecular Properties

Compound Name(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid
PubChem CID137331932
Molecular FormulaC14H20N6O6S
Molecular Weight400.42 g/mol
Exact Mass400.12
IUPAC Name(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1nc(N2CCOC[C@@H]2C)nc(-n2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3.CH4O3S/c1-9-7-22-6-5-18(9)13-15-10(2)11(19(20)21)12(16-13)17-4-3-14-8-17;1-5(2,3)4/h3-4,8-9H,5-7H2,1-2H3;1H3,(H,2,3,4)/t9-;/m0./s1
InChIKeyBHTKJWQHICPXFY-FVGYRXGTSA-N
XLogP0.61
TPSA153.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine
CID 158265648
4-imidazol-1-yl-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-amine
CID 80781643
4-methyl-2-(3-methylmorpholin-4-yl)-5-nitro-1H-pyrimidin-6-one
CID 135767920
4-(6-chloro-5-nitropyrimidin-4-yl)-3-methylmorpholine
CID 62102340
(3R)-3-methyl-4-[4-methyl-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155440037
(3R)-3-methyl-4-[4-methyl-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155439964
(3S)-4-[7-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 59703371
(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine
CID 68761442
4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)morpholine-3-carboxamide
CID 83098938
4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999
dimethyl-[2-(2-methylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 142518006
6-imidazol-1-yl-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22538786

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid?
The IUPAC name of (3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid (CID 137331932) is (3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid.
What is the SMILES notation for (3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid?
The canonical SMILES for (3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid is CS(=O)(=O)O.Cc1nc(N2CCOC[C@@H]2C)nc(-n2ccnc2)c1[N+](=O)[O-].
What is the InChIKey of (3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid?
The InChIKey is BHTKJWQHICPXFY-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H16N6O3.CH4O3S/c1-9-7-22-6-5-18(9)13-15-10(2)11(19(20)21)12(16-13)17-4-3-14-8-17;1-5(2,3)4/h3-4,8-9H,5-7H2,1-2H3;1H3,(H,2,3,4)/t9-;/m0./s1.
What are the key properties of (3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid?
(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid has a molecular weight of 400.42 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid is sourced from PubChem (CID 137331932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).