4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide

C18H21N5O5S — CID 177232878

IUPAC4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide
SMILESCC1(C)Oc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N([C@H]2CCOC2)C1=O
InChIInChI=1S/C18H21N5O5S/c1-18(2)16(24)23(12-7-8-27-10-12)15-14(28-18)9-20-17(22-15)21-11-3-5-13(6-4-11)29(19,25)26/h3-6,9,12H,7-8,10H2,1-2H3,(H2,19,25,26)(H,20,21,22)/t12-/m0/s1
InChIKeyLZBWDZIBQZXYTO-LBPRGKRZSA-N
MW419.46 g/mol
LogP1.16
Rot. Bonds4

About 4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide

4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide (PubChem CID 177232878) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide
PubChem CID177232878
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide
SMILESCC1(C)Oc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N([C@H]2CCOC2)C1=O
InChIInChI=1S/C18H21N5O5S/c1-18(2)16(24)23(12-7-8-27-10-12)15-14(28-18)9-20-17(22-15)21-11-3-5-13(6-4-11)29(19,25)26/h3-6,9,12H,7-8,10H2,1-2H3,(H2,19,25,26)(H,20,21,22)/t12-/m0/s1
InChIKeyLZBWDZIBQZXYTO-LBPRGKRZSA-N
XLogP1.16
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide (CID 177232878) is 4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide is CC1(C)Oc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N([C@H]2CCOC2)C1=O.
What is the InChIKey of 4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide?
The InChIKey is LZBWDZIBQZXYTO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-18(2)16(24)23(12-7-8-27-10-12)15-14(28-18)9-20-17(22-15)21-11-3-5-13(6-4-11)29(19,25)26/h3-6,9,12H,7-8,10H2,1-2H3,(H2,19,25,26)(H,20,21,22)/t12-/m0/s1.
What are the key properties of 4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide?
4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide has a molecular weight of 419.46 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 177232878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).