1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine

C18H27N6O3S+ — CID 169304952

IUPAC1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine
SMILESCc1cc(Nc2nc(N3CCOC[C@H]3C)cc(C3(S(C)(=O)=O)CC3)[n+]2C)n[nH]1
InChIInChI=1S/C18H26N6O3S/c1-12-9-15(22-21-12)19-17-20-16(24-7-8-27-11-13(24)2)10-14(23(17)3)18(5-6-18)28(4,25)26/h9-10,13H,5-8,11H2,1-4H3,(H,21,22)/p+1/t13-/m1/s1
InChIKeyWXMBXLLKMCFVJS-CYBMUJFWSA-O
MW407.52 g/mol
LogP0.94
Rot. Bonds5

About 1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine

1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine (PubChem CID 169304952) has the molecular formula C18H27N6O3S+ and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine.

Molecular Properties

Compound Name1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine
PubChem CID169304952
Molecular FormulaC18H27N6O3S+
Molecular Weight407.52 g/mol
Exact Mass407.19
IUPAC Name1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine
SMILESCc1cc(Nc2nc(N3CCOC[C@H]3C)cc(C3(S(C)(=O)=O)CC3)[n+]2C)n[nH]1
InChIInChI=1S/C18H26N6O3S/c1-12-9-15(22-21-12)19-17-20-16(24-7-8-27-11-13(24)2)10-14(23(17)3)18(5-6-18)28(4,25)26/h9-10,13H,5-8,11H2,1-4H3,(H,21,22)/p+1/t13-/m1/s1
InChIKeyWXMBXLLKMCFVJS-CYBMUJFWSA-O
XLogP0.94
TPSA104.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-amine
CID 170305517
1-[2-[(3R)-3-methylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]cyclohexane-1-carbonitrile
CID 169304962
imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(5-methyl-1H-pyrazol-3-yl)-1-oxo-[1,2]thiazolo[4,5-b]pyridin-7-yl]cyclopropyl]-oxo-λ6-sulfane
CID 169061203
6-[(3R)-3-methylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 166928055
(3R)-4-[6-chloro-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 166927953
3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 170361452
N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 142605112
3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid
CID 170305527
CID 167996467
CID 167996467
(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine
CID 164792388
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 166756222
imino-[1-[2-methoxy-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane
CID 171463158

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine?
The IUPAC name of 1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine (CID 169304952) is 1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine.
What is the SMILES notation for 1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine?
The canonical SMILES for 1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine is Cc1cc(Nc2nc(N3CCOC[C@H]3C)cc(C3(S(C)(=O)=O)CC3)[n+]2C)n[nH]1.
What is the InChIKey of 1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine?
The InChIKey is WXMBXLLKMCFVJS-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H26N6O3S/c1-12-9-15(22-21-12)19-17-20-16(24-7-8-27-11-13(24)2)10-14(23(17)3)18(5-6-18)28(4,25)26/h9-10,13H,5-8,11H2,1-4H3,(H,21,22)/p+1/t13-/m1/s1.
What are the key properties of 1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine?
1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine has a molecular weight of 407.52 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine is sourced from PubChem (CID 169304952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).