N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate

C14H16N5O7S2- — CID 51380908

IUPACN-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate
SMILESCCS(=O)(=O)c1cccnc1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1
InChIKeyMEFOUWRMVYJCQC-UHFFFAOYSA-M
MW430.44 g/mol
LogP-0.80
Rot. Bonds7

About N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate

N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate (PubChem CID 51380908) has the molecular formula C14H16N5O7S2- and a molecular weight of 430.44 g/mol. Its IUPAC name is N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate.

Molecular Properties

Compound NameN-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate
PubChem CID51380908
Molecular FormulaC14H16N5O7S2-
Molecular Weight430.44 g/mol
Exact Mass430.05
IUPAC NameN-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate
SMILESCCS(=O)(=O)c1cccnc1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1
InChIKeyMEFOUWRMVYJCQC-UHFFFAOYSA-M
XLogP-0.80
TPSA172.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate?
The IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate (CID 51380908) is N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate.
What is the SMILES notation for N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate?
The canonical SMILES for N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate is CCS(=O)(=O)c1cccnc1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1.
What is the InChIKey of N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate?
The InChIKey is MEFOUWRMVYJCQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1.
What are the key properties of N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate?
N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate has a molecular weight of 430.44 g/mol, XLogP of -0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate is sourced from PubChem (CID 51380908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).